N – Page 5 – BDMAEE

N,N-Dimethyloctadecylamine N,N- Dimethyloctadecylamine

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	03J3
Molecular formula	C20H43N
Molecular weight	297.56
label	Octadecyldimethyltertiary amine, N,N-dimethyl-1-octadecylamine, N,N-Dimethyloctadecylamine, N,N-Dimethyloctadecylamine, Octadeca tertiary amine, linear compound

Numbering system

CAS number:124-28-7

MDL number:MFCD00048496

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: light brown viscous liquid, light straw yellow soft solid at 20℃

2. Melting point (℃): 22.5

3. Boiling point (℃) : 202

4. Relative density: 0.84

5. Solubility: easily soluble in alcohol solvents, insoluble in water

6. Freezing point (℃) :22.89

Toxicological data

Skin/eye irritation: Standard Dresser test

Rabbit skin contact, 20mg/24HREACTION SEVERITY, moderate reaction;

Rabbit eye contact, 20mg/24HREACTION SEVERITY, strong reaction Reaction;

Acute toxicity data: rat intraperitoneal LDLo: 100mg/kg; mouse intraperitoneal LD50: 315mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 98.42

2. Molar volume (cm³/mol): 365.9

3. Isotonic specific volume (90.2K): 853.5

4. Surface tension (dyne/cm): 29.6

5. Polarizability (10-24cm3): 39.01

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 17

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 177

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Basic properties: It can react with ethylene oxide, dimethyl sulfate, diethyl sulfate, methyl chloride, benzyl chloride, etc. to generate different quaternary ammonium salt cations.

2.This product has low toxicity.

Storage method

Packed in plastic barrels, 50kg per barrel. Store in a cool, ventilated place. Keep away from fire and heat sources.

Packed in plastic barrels, 50kg per barrel. During long-distance transportation, wooden crates are used and the bottom of the barrel is lined with straw.

Synthesis method

Brief description of production method: It is produced by condensation of octadecylamine, formaldehyde and formic acid. First add octadecylamine into the reactor, stir evenly in the ethanol medium, control the temperature at 50-60°C, add formic acid, stir for a few minutes, add formaldehyde at 60-65°C, raise the temperature to 80-83°C, and reflux for 2 hours. , neutralize with liquid alkali to make the pH value greater than 10, let it stand for layering, remove water, distill under reduced pressure to remove ethanol, and then cool it to obtain N, N-dimethyloctadecylamine. Raw material consumption quota: octadecylamine (industrial product) 917kg/t, ethanol (95%) 417kg/t, formic acid 510kg/t, formaldehyde (37%) 546kg/t. In addition, there are methods of synthesis directly from higher alcohols and dimethylamine. Use stearyl alcohol and dimethylamine in the presence of a catalyst to perform catalytic amination in the liquid phase at 180-220°C to remove a molecule of water to obtain crude tertiary amine, which can be distilled under reduced pressure to obtain high-purity N, N -Dimethyloctadecylamine. Each ton of product consumes 971kg of stearyl alcohol and 170kg of dimethylamine.

Purpose

This product is an important organic synthesis intermediate for the preparation of quaternary ammonium salt type cationic surfactants. It can react with ethylene oxide, dimethyl sulfate, diethyl sulfate, methyl chloride, benzyl chloride, etc. to produce different quaternary ammonium salt cationic surfactants, which can be used as fabric softeners, antistatic agents, hair combing improvement agents, etc. product. It can also be used to produce insect repellents.

N,N-Dimethyl-N’-ethylethylenediamine N,N-Dimethyl-N’-ethylethylenediamine

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	03H8
Molecular formula	C6H16N2
Molecular weight	116.21
label	N-Ethyl-2-dimethylaminoethylamine, linear compound

Numbering system

CAS number:123-83-1

MDL number:MFCD00009034

EINECS number:204-656-0

RTECS number:None

BRN number:None

PubChem number:24847752

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 37.16

2. Molar volume (m³/mol）：143.6

3. isotonic specific volume (90.2K): 324.5

4. Surface Tension (dyne/cm):26.0

5. Polarizability（10^-24cm³):14.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 15.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 43.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

N,N’-Dimethylpiperazine N,N’-Dimethylpiperazine

Published by BDMAEE on 2024-01-25 | Permalink

Structural formula

Business number	02TU
Molecular formula	C6H14N2
Molecular weight	114.19
label	1,4-Dimethylpiperazine, 1,4-dimethylpiperazine: N,N′-dimethylpiperazine, 1,4-Dimethyl-piperazin, Lupetazine, N,N’-Dimethyiiperazine, Texacat DMP, Texacatdmp, N,N’-Dimethylpiperazine, N,N-Dimethylpiperazine, Lupragen(r) n 204

Numbering system

CAS number:106-58-1

MDL number:MFCD00006156

EINECS number:203-412-0

RTECS number:TL5945000

BRN number:103022

PubChem ID:None

Physical property data

1. Properties: Colorless volatile liquid.

2. Density (g/mL, 25℃): 0.844

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -1

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 106.6kPa): 131~132

7. Refractive index (_D²⁰): 1.4463

8. Flash point (ºC): 18

9. Specific rotation (ºC): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 25ºC ): Undetermined

12. Saturated vapor pressure (kPa, 25ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined Determined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, ethanol, and ether.

Toxicological data

1. Acute toxicity: rat subcutaneous LD50: 2500mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.99

2. Molar volume (cm³/mol): 128.5

3. Isotonic specific volume (90.2K ): 293.3

4. Surface tension (dyne/cm): 27.1

5. Polarizability (10-24cm3): 13.87

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -0.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 6.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 54.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants and acids.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants and acids, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used in the pharmaceutical industry.

N,N-Dimethyldodecylamine N,N-Dimethyldodecylamine

Published by BDMAEE on 2024-01-24 | Permalink

Structural formula

Business number	0357
Molecular formula	C14H31N
Molecular weight	213.40
label	N,N-dimethyl-1-dodecylamine, N,N-dimethyldodecylamine, dimethyldodecylamine, Dodecyldimethyltertiary amine, 1,1-Dimethyl-aminododecane, 1-(Dimethylamino)dodecane, detergent, fabric softener, emulsifier, additive, Rust inhibitor, antistatic agent, Surfactant, catalyst, Auxiliary

Numbering system

CAS number:112-18-5

MDL number:MFCD00008970

EINECS number:203-943-8

RTECS number:JR6600000

BRN number:1700191

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.7846

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 247, 80~80ºC (13.3pa)

6. Boiling point (ºC, 0.4 kPa): 110-112

7. Refractive index _(n²⁰_D): 1.4375

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined Determined

11. Vapor pressure (mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Combustion Heat (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper explosion limit (%, V/V): Undetermined

18. The lower explosion limit ( %, V/V): Undetermined

19. Solubility: Easily soluble in alcohols, insoluble in water.

Toxicological data

1. Irritation: Rabbit percutaneous standard Drez eye dye test: 2mg/24H severe irritation.

Rabbit eye standard Drez eye dye test: 50ug/24H severe irritation.

Ecological data

It is slightly harmful to water bodies and highly toxic to fish.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 70.63

2. Molar volume (cm³/mol): 266.8

3. Isotonic specific volume (90.2K): 614.8

4. Surface tension (dyne/cm): 28.1

5. Polarizability (10^-24cm³): 28.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 11

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 110

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2. Exist in smoke.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire. Store away from oxidizing agents.

Synthesis method

Liquid-phase catalytic amination of dodecanol and dimethylamine at normal pressure and 180-120°C removes a molecule of water to obtain crude tertiary amine, which can be distilled under reduced pressure to obtain high-purity finished dodecyl tertiary amine. .

Purpose

Used as an important intermediate in the synthesis of vitamin E. Used to prepare fiber detergents, fabric softeners, asphalt emulsifiers, dye oil additives, metal rust inhibitors, antistatic agents, etc.

N,N’-Dibenzylethylenediamine diacetate N,N’-Dibenzylethylenediamine diacetate

Published by BDMAEE on 2024-01-24 | Permalink

Structural formula

Business number	03FG
Molecular formula	C20H28N2O4
Molecular weight	300.45
label	N,N’-Dibenzylethylenediamine diacetic acid, N,N’-Dibenzylethylenediaminediacetic acid, aromatic compounds

Numbering system

CAS number:122-75-8

MDL number:MFCD00040588

EINECS number:204-572-4

RTECS number:KV3400000

BRN number:None

PubChem ID:None

Physical property data

None yet

Toxicological data

1, acute toxicity: mouse transmuscular LD50: 138mg/kg

Ecological data

None yet

Molecular structure data

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 98.7

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 202

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 3

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

N,N-bis(3-aminopropyl)methylamine N,N-bis(aminopropyl)methylamine

Published by BDMAEE on 2024-01-23 | Permalink

Structural formula

Business number	02SD
Molecular formula	C7H19N3
Molecular weight	145.25
label	N,N-bis(3-aminopropyl)methylamine, Methyliminobis(n-propylamine), N-Methyl-3,3′-diaminodipropylamine, N-Methylbis(3-aminopropyl)amine

Numbering system

CAS number:105-83-9

MDL number:MFCD00008217

EINECS number:203-336-8

RTECS number:JL9625000

BRN number:None

PubChem number:24851162

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 25℃): Undetermined

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 110

6. Boiling point (ºC , mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17 . Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

p>

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 100μg/24H; Standard Dresser test: rabbit eye contact, 5mgREACTION SEVERITY, strong reaction; 2. Acute toxicity: Rat oral LD50: 1540μL/kg ; Rat inhalation LCLo: 333ppm/1H; Rabbit skin contact LD50: 140μL/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 45.27

2. Molar volume (cm³/mol): 158.6

3. Isotonic specific volume (90.2K ): 394.4

4. Surface tension (dyne/cm): 38.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.94

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 55.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 57.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

N,N’-Diethylethylenediamine N,N’-Diethylethylenediamine

Published by BDMAEE on 2024-01-23 | Permalink

Structural formula

Business number	0346
Molecular formula	C6H16N2
Molecular weight	116.20
label	N,N’-Ethylenediethyldiamine, 1-2-Bis(ethylamino)ethane, Auxiliary

Numbering system

CAS number:111-74-0

MDL number:MFCD00009033

EINECS number:203-902-4

RTECS number:None

BRN number:None

PubChem number:24847751

Physical property data

1. Characteristics: Colorless liquid

2. Density (g/mL,35℃): 0.8211

3. Relative vapor density (g/mL,air =1): Not determined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):145.2

6. Boiling point (ºC,0.023kPa): Not determined

7. Refractive index: 1.4360

8. Flashpoint (ºC): 30

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,20ºC): Undetermined

12. Saturated vapor pressure (kPa,25ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

17. Explosion on�(%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Miscible with water, soluble in ethanol and ether and general organic solvents.

Toxicological data

None

Ecological data

This substance is slightly harmful to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 37.03

2. Molar volume (m³/mol）：145.2

3. isotonic specific volume (90.2K):326.7

4. Surface Tension (dyne/cm):25.6

5. Polarizability（10^-24cm³):14.68

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 31.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Prohibited withStrong oxidants, strong acidsContact.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is obtained by hydrolysis, addition and degradation of acrylonitrile; another production method is to obtain this product by hydrogenation of ethylenediaminoacetonitrile.

Purpose

Used as an intermediate for fine chemicals, it can produce the antiarrhythmic drug procainamide and the local anesthetic dibucaine hydrochloride And enzyme inhibitors and so on. It is also used to produce auxiliary products, for example, it is used to prepare Sapamine BCH.

/SPAN>): 326.7

4. Surface Tension (dyne/cm):25.6

5. Polarizability（10^-24cm³):14.68

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 31.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Prohibited withStrong oxidants, strong acidsContact.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is obtained by hydrolysis, addition and degradation of acrylonitrile; another production method is to obtain this product by hydrogenation of ethylenediaminoacetonitrile.

Purpose

Used as an intermediate for fine chemicals, it can produce the antiarrhythmic drug procainamide and the local anesthetic dibucaine hydrochloride And enzyme inhibitors and so on. It is also used to produce auxiliary products, for example, it is used to prepare Sapamine BCH.

>(Sapamine BCH).

N,N,N’,N’-Tetramethyl-1,4-diaminobutane N,N,N’,N’-Tetramethyl-1,4-diaminobutane

Published by BDMAEE on 2024-01-23 | Permalink

Structural formula

Business number	033R
Molecular formula	C8H20N2
Molecular weight	144.26
label	Tetramethylbutanediamine, 1,4-Bis(dimethylamino)butane, 2,7-Dimethyl-2,7-diazaoctane, Tetramethyldiaminobutane, Universal reagents

Numbering system

CAS number:111-51-3

MDL number:MFCD00008338

EINECS number:203-878-5

RTECS number:EJ7530000

BRN number:1735538

PubChem number:24847761

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL,20℃): 0.792

3. Relative vapor density (g/mL,Air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):166-167

6. Boiling point (ºC,0.266kPa): Not determined

7. Refractive index: 1.428

8. Flashpoint (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,20ºC): Undetermined

12. Saturated vapor pressure (kPa,20 ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

17. Explosion upper limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 46.55

2. Molar volume (m³/mol）：175.0

3. isotonic specific volume (90.2K):401.8

4. Surface Tension (dyne/cm):27.7

5. Polarizability（10^-24cm³):18.45

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 59.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

.75pt; TEXT-INDENT: -54.75pt; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>4. Surface Tension (dyne/cm): 27.7

5. Polarizability（10^-24cm³):18.45

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 59.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

N,N-Dimethyl-m-toluidine N,N-Dimethyl-m-toluidine

Published by BDMAEE on 2024-01-22 | Permalink

Structural formula

Business number	03DZ
Molecular formula	C9H13N
Molecular weight	135.21
label	3-Methyl-N,N-dimethylaniline, N,N-dimethylm-toluidine, Tetramethylpyridine, N,N-dimethyl-m-methylaniline, Benzene, 1-(dimethylamino)-3-methyl-, Benzeneamine,N,N,3-trimethyl-, Dimethyl-m-toluidine, Dimetil-m-toluidina, m,N,N-trimethylaniline, m-Methyl-N,N-dimethylaniline, m-Toluidine, N,N-dimethyl-, N,N,3-Trimethylaniline, aromatic compounds

Numbering system

CAS number:121-72-2

MDL number:MFCD00008305

EINECS number:204-495-6

RTECS number:XU5798000

BRN number:1422766

PubChem number:24850896

Physical property data

1. Characteristics: light yellow oily liquid.

2. Boiling point (ºC): 212-212.5℃

Toxicological data

1, acute toxicity: Mouse transperitoneal cavityLD50：300mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index:45.39

2. Molar Volume（m³/mol)：143.6

3. Isotonic specific volume（90.2K）：346.9

4. Surface tension（dyne/cm）：33.9

5. Dielectric constant:

6. Dipole moment（10^-24cm³）：

7. Polarizability:17.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 98.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

PropertyP>

4. Surface tension（dyne/cm）：33.9

5. Dielectric constant:

6. Dipole moment（10^-24cm³）：

7. Polarizability:17.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 98.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

�Stability

None

Storage method

None

Synthesis method

None

Purpose

None

N,N’-Dimethyl-1,3-propanediamine N,N’-Dimethyl-1,3-propanediamine

Published by BDMAEE on 2024-01-22 | Permalink

Structural formula

Business number	033A
Molecular formula	C5H14N2
Molecular weight	102.18
label	1,3-Bis(methylamino)propane, N,N′-Dimethyltrimethylenediamine, linear compound

Numbering system

CAS number:111-33-1

MDL number:MFCD00008292

EINECS number:203-859-1

RTECS number:None

BRN number:773668

PubChem number:24858649

Physical property data

1. Characteristics: Colorless liquid.

2. Density (g/mL,20℃):0.817

3. Relative vapor density (g/mL,air =1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):145

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index:1.4375-1.4395

8. Flashpoint (ºC):20

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in water.

Toxicological data

None

Ecological data

Slightly harmful to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 32.40

2. Molar volume (m³/mol）：128.7

3. isotonic specific volume (90.2K):286.9

4. Surface Tension (dyne/cm):24.7

5. Polarizability（10^-24cm³):12.84

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -0.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 25.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides, acids, and carbon dioxide.

Storage method

Save in a cool, dry place. Ensure that the workspace has good ventilation facilities and explosion-proof facilities. Keep away from fire sources and prevent static electricity. Store away from oxidants and air.

Synthesis method

None

Purpose

None

isotonic ratio (90.2K): 286.9

4. Surface Tension (dyne/cm):24.7

5. Polarizability（10^-24cm³):12.84

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -0.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 25.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides, acids, and carbon dioxide.

Storage method

Save in a cool, dry place. Ensure that the workspace has good ventilation facilities and explosion-proof facilities. Keep away from fire sources and prevent static electricity. Store away from oxidants and air.

Synthesis method

None

Purpose

None