BDMAEE – Page 89

3-methylheptane

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	060F
Molecular formula	C8H18
Molecular weight	114.23
label	2-Ethylhexene

Numbering system

CAS number:589-81-1

MDL number:MFCD00027244

EINECS number:209-660-6

RTECS number:None

BRN number:1730777

PubChem number:24885097

Physical property data

1. Physical property data

1. Melting point (ºC): -121

2. Boiling point (ºC, normal pressure): 119°C0.1 mm Hg (lit. )

3. Flash point (ºC): 7

4. Refractive index_(n²⁵_D)_：1.3961

5. Density: 0.710 g/mL at 25 °C( lit.

6. Critical temperature (K): 290.45

7. Critical pressure (MPa): 2.55

8. Critical density (g·cm^-3): 0.246

9. Critical volume (cm³·mol^-1): 464

10. Critical compression factor: 0.253

11. Eccentricity factor: 0.372

12. Solubility parameter (J·cm^-3)^0.5: 15.314

13. van der Waals area (cm²·mol^-1): 1.233×10¹⁰

14. van der Waals volume (cm³·mol^-1): 88.710

15. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5508.03

16. Gas phase standard claimed heat (enthalpy) (kJ·mol^{– 1}): -212.51

17. Gas phase standard entropy (J·mol^-1·K^-1): 465.6 p>

18. Gas phase standard free energy of formation (kJ·mol^-1): 13.0

19. Gas phase standard hot melt (J·mol^-1·K^-1): 185.81

20. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5468.20

21. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -252.34

22. Liquid phase standard entropy ( J·mol^-1·K^-1): 362.63

23. Liquid phase standard free energy of formation (kJ·mol^-1): 3.60

24. Liquid phase standard hot melt (J·mol^-1·K^-1): 250.20 p>

25. Soluble in organic solvents such as ethanol, ether, and chloroform.

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be treated with water bodies.�Don’t pay attention.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 39.07

2. Molar volume (cm³/mol): 160.9

3. Isotonic volume (90.2K): 347.8

4. Surface tension (dyne/cm): 21.8

5. Dielectric constant (F/m ): 1.94

6. Polarizability (10^-24cm³): 15.48

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 39.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Stability and Reactivity:

Materials to avoid: Oxides.

Products to be decomposed: carbon monoxide and carbon dioxide.

Exists in smoke.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

7-(β-Hydroxyethyl)theophylline

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	05CF
Molecular formula	C9H12N4O3
Molecular weight	224.22
label	1,3-Dimethyl-7-(2-hydroxyethyl)xanthine

Numbering system

CAS number:519-37-9

MDL number:MFCD00055055

EINECS number:208-269-8

RTECS number:XH5850000

BRN number:None

PubChem ID:None

Physical property data

1. Character: white solid

2. Density (g/ cm³,25/4): Undetermined

3. Relative vapor density (g/cm³,air=1): Undetermined

4. Melting point (ºC):163

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

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa,60ºC): 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 water) partition coefficient: Undetermined

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

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

19. Solubility:Easily soluble in water and ethanol

Toxicological data

1. Acute toxicity: Rat oral LD50: 710mg/kg, liver and other changes;

Rat subcutaneouslyLD50: 176mg/kg, no details except lethal dose;

Rat intravenous LD50: 486mg /kg, no details except lethal dose;

Orally administered to miceLD: 400mg/kg, no details except lethal dose;

Mouse transperitonealLD50: 400mg/kg, no details except lethal dose;

Mouse subcutaneouslyLD50: 400 mg/kg, Behavior–Convulsion or epilepsy, affecting the lungs, chest, or breathing–Respiratory irritation, skin and appendages–Sweating;

Mouse intravenouslyLD50: 344mg/kg, no details except lethal dose;

2 , Reproductive toxicity: ratsDOSETransperitoneally TDLo: 90 days before female mating: 90gm/ kgSEX/DURATION, affecting the maternal uterus, cervix, and vagina.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index:56.02

2. Molar volume (m³/mol):147.7

3. Isotonic specific volume (90.2K):416.3

4. Surface tension (dyne/cm):63.1

5. Polarizability（10^-24cm³ ): 22.21

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 78.7

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 322

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

Use and store according to specifications, Will not decompose, avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

Intermediates of polyester

Resource:allhdi.com

1-Chloro-4-iodobenzene

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	0714
Molecular formula	C6H4ClI
Molecular weight	238.45
label	4-Chlorobenzene iodide, 4-Chloroiodobenzene, p-iodochlorobenzene, p-Chlorophenyliodide, p-Iodophenylchloride, ClC6H4I, Halogenated alkanes

Numbering system

CAS number:637-87-6

MDL number:MFCD00001053

EINECS number:211-305-5

RTECS number:None

BRN number:1634414

PubChem number:24846546

Physical property data

1. Properties: slightly white powder.

2. Density (g/mL, 25/4℃): 1.886

3. Relative density (25℃, 4℃): 1.886²⁷

4. Melting point (ºC): 56.6

5. Boiling point (ºC, normal pressure): 227

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: 1.5262

8. Flash point (ºC):

9. Specific rotation (º): Undetermined

p>

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

11. Vapor pressure (kPa, 25ºC): 0.12

12. Saturated vapor pressure ( kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): 44.5

14. Critical temperature (ºC): Undetermined

15 . Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: 4.1217. Explosion upper limit (%, V/V): Undetermined 18. Lower explosion limit (%, V /V): Undetermined

19. Solubility: Insoluble in water.

Toxicological data

None yet

Ecological data

Do not allow undiluted or large quantities of products that are slightly hazardous to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 44.05

2. Molar volume (cm³/mol): 123.4

3. Isotonic specific volume (90.2K ): 318.7

4. Surface tension (dyne/cm): 44.4

5. Polarizability (10^-24cm³): 17.46

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: 0

4. RotatableNumber of scientific bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 66.9

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

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2-amino-6-fluorobenzoic acid

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	04TN
Molecular formula	C7H6FNO2
Molecular weight	155.13
label	2-amino-6-fluorobenzoic acid, 2-Fluoro-3-methylbenzaldehyde, 2-Fluoro-6-aminobenzoic acid, BUTTPARK 44\01-59, 2-AMINO-6-FLUOROBENZOIC ACID, 6-FLUOROANTHRANILIC ACID, RARECHEM AL BO 0279, TIMTEC-BB SBB006549, 2-fluoro-6-aminobenzoic acid, TRIPHENYLBORANE, 0.25M SOLUTION IN TETRA, 2-AMINO-6-FLUOROBENZOIC ACID (6-FLUOROANTHRANILIC ACID)

Numbering system

CAS number:434-76-4

MDL number:MFCD00067781

EINECS number:000-000-0

RTECS number:None

BRN number:3540926

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC):165-169

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:37.41

2、 Molar volume（m³/mol)：108.4

3、 Isotonic specific volume (90.2K):302.3

4、 Surface tension（dyne/cm)：60.4

5、 Polarizability(10^-24cm³）：14.83

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 163

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Propanal-2,4-dinitrophenylhydrazine

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	07FM
Molecular formula	C9H10N4O4
Molecular weight	238.20
label	Propionaldehyde 2,4-dinitrophenylhydrazone, Propanal 2,4-dinitrophenylhydrazine, Propionaldehyde-DNPH, Propionaldehyde-DNPH, C2H5CH=NNHC6H3(NO2)2, aromatic compounds

Numbering system

CAS number:725-00-8

MDL number:MFCD00191484

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24866868

Physical property data

1. Character: Undetermined

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):152 -155

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

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flashpoint (ºC): 2

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa,60ºC): 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 partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 58.71

2. Molar volume（m³/ mol）：168.3

3. etc.��Specific volume（ 90.2K)：469.9

4. Surface Tension(dyne/cm)：60.7

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 23.27

Compute chemical data

1, Hydrophobic parameter calculation reference value (XlogP):1.3

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 6

4. Rotatable Number of chemical bonds: 3

5. Topological molecules Polar surface area (TPSA）：111

6. Heavy atoms Quantity: 17

7, Surface charge:0

8. Complexity ：309

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14, Number of covalent bond units:1

Properties and stability

None yet

Storage method

0-6°CSealed storage

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Isopropyl salicylate

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	069T
Molecular formula	C10H12O3
Molecular weight	180.20
label	1-Methylethyl-2-hydroxybenzoate, Isopropyl ortho-hydroxybenzoate, Isopropyl salicylate

Numbering system

CAS number:607-85-2

MDL number:MFCD00035703

EINECS number:210-143-2

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data: 1. Density 1.06

2. Boiling point 241°C (18 mmHg)

3. Refractive index 1.509-1.511

4. Relative density (20°C, 4 ℃): 1.0729

5. Relative density (25℃, 4℃): 1.0696

6. Refractive index at room temperature (n²⁰): 1.5065

7. Refractive index at room temperature (n²⁵): 1.5043

Toxicological data

Main irritant effects:

On skin: May cause inflammation.

In eyes: May cause irritation

Sensitization: No known sensitizing effects.

Ecological data

3. Ecological data:

General remarks

Water hazard level 1 (German regulations) (self-assessment through the list) This substance is slightly harmful to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 49.13

2. Molar volume (cm³/mol): 159.1

3. Isotonic specific volume (90.2K): 404.0

4. Surface tension (dyne/cm): 41.5

5. Polarizability (10^-24cm³): 19.47

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 4

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 13

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

Properties and stability:

The product may not decompose under normal temperature and pressure.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

p-Tetrabromoquinone

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	053S
Molecular formula	C6Br4O2
Molecular weight	423.68
label	Tetrabromoquinone, Tetrabromo-1,4-benzoquinone, p-Tetrabromoquinone

Numbering system

CAS number:488-48-2

MDL number:MFCD00013785

EINECS number:207-679-4

RTECS number:DK6772500

BRN number:1912183

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/ m³, 25/4℃): Undetermined

3. Relative Vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 300

5. Boiling point (ºC, Normal pressure): Not determined

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Mouse intraperitoneal LD: >500mg/kg, no details except lethal dose;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 58.26

2. Molar volume (cm³/mol): 135.4

3. Isotonic specific volume (90.2K ): 422.7

4. Surface tension (dyne/cm): 94.8

5. Polarizability (10^-24cm³): 23.09

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.6

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: none

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 278

10. Number of isotope atoms: 0

11. ConfirmDetermined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Seal and store in a ventilated, dry environment

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

dimethyl itaconate

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	06J3
Molecular formula	C7H10O4
Molecular weight	158.16
label	dimethylitaconic acid, Dimethyl methylene succinate, Dimethyl methylene succinate, CH3O2CCH2C(=CH2)CO2CH3

Numbering system

CAS number:617-52-7

MDL number:MFCD00008446

EINECS number:210-519-6

RTECS number:None

BRN number:386674

PubChem number:24881766

Physical property data

1. Physical property data

1. Melting point (ºC): 38ºC

2. Boiling point (ºC, normal pressure): 208 °C0.1 mm Hg (lit.)

3. Density: 1.124 g/mL at 25 °C(lit.

4. Flash point (ºC): 213 °F

5. Normal temperature Refractive index (n²⁰): 1.4457

6. Relative density (20℃, 4℃): 1.1241¹⁸

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 37.59

2. Molar volume (cm³/mol): 145.9

3. Isotonic specific volume (90.2K): 345.2

4. Surface tension (dyne/cm): 31.3

5. Polarizability (10^-24cm³): 14.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 183

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

Properties and stability:

The product may not decompose under normal temperature and pressure.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

Uses:

Used as lubricating oil thickener, copolymer latex, descaling agent for water treatment, surfactant, modified alkyd resin, etc.

Resource:allhdi.com

3,3′-Dimethyldiphenylamine

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	06SX
Molecular formula	C14H15N
Molecular weight	197.28
label	p,p’-Ditolylamine

Numbering system

CAS number:626-13-1

MDL number:MFCD00059315

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: viscous liquid

2. Density (g/mL, 25/4℃): 1.04

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

4. Melting point (ºC): 200

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Ratio Optical rotation (º): Undetermined

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

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

p>

12. Saturated vapor pressure (kPa, 60ºC): 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

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

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

19. Solubility: Undetermined OK

Toxicological data

None yet

Ecological data

Do not allow large quantities of products that are slightly harmful to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 65.27

2. Molar volume (cm³/mol): 188.0

3. Isotonic specific volume (90.2K ): 475.9

4. Surface tension (dyne/cm): 41.0

5. Polarizability (10^-24cm³): 25.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 170

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. UncertaintyNumber of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

1,5-dimethylhexylamine

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	05M6
Molecular formula	C8H9N
Molecular weight	129.25
label	2-Amino-6-methylheptane, 6-Methyl-2-heptylamine

Numbering system

CAS number:543-82-8

MDL number:MFCD00008092

EINECS number:208-851-1

RTECS number:MQ4840000

BRN number:1209250

PubChem ID:None

Physical property data

1. Character: liquid

2. Density (g/ cm³,25/4℃):0.767

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):154-156

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: 1.422

8. Flash point (ºF):120

9. Specific optical rotation (º): Undetermined

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

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

12. Saturation vapor pressure (kPa,55.1ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Water) logarithm of the partition coefficient: Undetermined

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

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

19. Solubility:Undetermined

Toxicological data

1 , acute toxicity: oral administration to ratsLD50: 538 mg/kg, Behavior – Lethargy (common depressive activity, convulsions or Epilepsy, ataxia;

Mouse intramuscularlyLD50: 146 mg/kg, Behavior – Lethargy (common depressive activity, convulsions or epilepsy, total Economic disorders;

Mice subcutaneously LDLo: 100 mg/kg, except for lethal doses No detailed description;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index:42.56

2. Molar volume (m³/mol):165.0

3. Isotonic specific volume (90.2K): 374.2

4. Surface tension (dyne/cm): 26.4

5. Polarizability（10^-24cm³):16.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 59.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Viscous liquid. It smells fishy.

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

By6-methyl-2-Heptanone ([928-68-7]) obtained through amination and catalytic hydrogenation.

Purpose

This product can be used as a local anesthetic, vasoconstrictor medicine, but mainly as an intermediate for the pharmaceutical novel cetin.

Resource:allhdi.com