BDMAEE – Page 117

1-H-Undecafluoropentane

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	04K7
Molecular formula	C5HF11
Molecular weight	270.04
label	1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentane, 1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentane, aliphatic compounds

Numbering system

CAS number:375-61-1

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

Properties: Not available

Density (g/mL, 25/4℃ ): 1.609

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 45

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash point (ºC): Not available

Specific rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (K): 170.85

Critical pressure (KPa): Not available

Oil and water (octanol/water) distribution Log value of coefficient: Not available

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

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

Solubility: Not available

Toxicological data

2. Toxicological data:

Acute toxicity: Not available.

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

1. Molar refractive index: 26.83

2. Molar volume (cm³/mol): 171.5

3. Isotonic specific volume (90.2K ): 313.4

4. Surface tension (dyne/cm): 11.1

5. Polarizability (10^-24cm³): 10.63

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 11

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 248

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. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

Resource:allhdi.com

DL-2-amino fatty acid

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05LF
Molecular formula	C6H11NO4
Molecular weight	161.16
label	DL-α-aminoadipic acid, DL-2-aminoadipic acid, DL-a-aminoadipic acid, Alpha-amine adipic acid, DL-α-Aminoadipic acid

Numbering system

CAS number:542-32-5

MDL number:MFCD00063119

EINECS number:208-809-2

RTECS number:MO1852000

BRN number:1773077

PubChem ID:None

Physical property data

1. Character: white crystal

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

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

4. Melting point (ºC):196-198

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

6. Boiling point (ºC,66.70kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 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,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/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility:1gThis product is dissolved in450mlWater, slightly soluble in ethanol and ether

Toxicological data

Acute toxicity: Rat intraperitoneal LD50: >500mg/kg, No details other than 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: 36.46

2. Molar volume (m³/mol）：120.8

3. isotonic specific volume (90.2K):340.8

4. Surface Tension (dyne/cm):63.2

5. Polarizability（10^-24cm³):14.45

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 101

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 157

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the chemical number��Number of stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

When the water temperature is lower than20℃The precipitated product is Monohydrate, higher than 20℃The precipitated product is anhydrous.

Storage method

should be kept sealed.

Synthesis method

None

Purpose

Biochemical research.

Resource:allhdi.com

Octafluoroadipic acid

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	04AA
Molecular formula	C6H2F8O4
Molecular weight	290.06
label	Octafluoroadipic acid, octafluoro-hexanedioicaci, 2,2,3,3,4,4,5,5-OCTAFLUOROHEXANEDIOIC ACID, RARECHEM AL BO 0766, OCTAFLUOROADIPIC ACID, OCTAFLUOROHEXANEDIOIC ACID, PERFLUOROHEXANEDIOIC ACID, PERFLUOROADIPIC ACID, OCTAFLUOROADIPIC ACID 98%

Numbering system

CAS number:336-08-3

MDL number:None

EINECS number:206-407-1

RTECS number:MO1925000

BRN number:None

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): Not available

Boiling point (ºC, normal pressure):132-134

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

Solubility: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: 34.14

2. Molar volume (m³/mol）：160.6

3. isotonic specific volume (90.2K):370.8

4. Surface tension (dyne /cm):28.4

5. Polarizability（10^-24cm³):13.53

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 340

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

Resource:allhdi.com

2-acetyl-4-butyrolactone

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05BU
Molecular formula	C6H8O3
Molecular weight	128.13
label	2-acetobutyrolactone, 2-Acetyl-γ-butyrolactone, 3-Acetyldihydro-2((3H)-furanone, 3-Acetyldihydro-2(3H)-furanone, a-Acetylbutyrolactone, α-Acetobutyrolactone, Ester cyclic compounds and their derivatives

Numbering system

CAS number:517-23-7

MDL number:MFCD00005394

EINECS number:208-235-2

RTECS number:None

BRN number:112676

PubChem number:24845124

Physical property data

1. Properties: liquid with ester-like odor.

2. Density (g/mL, 25/4℃): 1.1846

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

4. Melting point (ºC): -12 to -13℃

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

6. Boiling point (ºC, 3.99kPa ): 107~108 (666.5pa)

7. Refractive index _(n²⁰₎: 1.4562

8. Flash point (ºC): Undetermined

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

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

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

19. Solubility: Solubility in water is 20% (v/v).

Toxicological data

None

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: 29.38

2. Molar volume (cm³/mol): 107.5

3. Isotonic specific volume (90.2K ): 269.3

4. Surface tension (dyne/cm): 39.3

5. Polarizability (10-24cm3): 11.65

Computing chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 150

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

1. Use and store according to specifications. It will not decompose and avoid contact with oxides

2.This product has certain toxicity and is harmful to Irritating to skin and mucous membranes. The workshop should be ventilated, the equipment should be sealed, and operators should wear protective equipment.

3. Exist in smoke.

4. When exposed to iron, it appears blue to blue-red-purple.
　

Storage method

Stored sealed and protected from light.

Aluminum drum packaging, specification 100kg. Store and transport according to regulations on flammable and toxic chemicals.

Synthesis method

1. γ-Butyrolactone and vinyl acetate are produced by Claisen condensation. 2. It is prepared by condensation and ring-closure of ethyl acetoacetate (or methyl acetoacetate) and ethylene oxide. Japan used method 1 to produce it, and the yield was slightly higher than method (2), but it required the use of metallic sodium, which had safety issues. In 1965, it switched to method 2. The process of method 2 is as follows: Add ethylene oxide to a mixture of sodium hydroxide, water and ethanol that has been cooled to below 0°C, add ethyl acetoacetate dropwise, and keep the reaction temperature at about 0°C. After dripping, continue to keep stirring for 5-6 hours, leave it overnight, keep stirring at 0-3°C for 8 hours the next day, and leave it overnight again. On the third day, neutralize with acetic acid to ph=8, and pump with chloroform (or benzene) four times. Extract, combine each extract, recover chloroform (or benzene) and ethanol under normal pressure, and then fractionate under reduced pressure. Above 85℃/5333Pa are low boiling substances (mainly ethyl acetoacetate), 100℃/400-667Pa The above is γ-acetyl butyrolactone, with an average yield of nearly 60% and a crude product content of about 90%.

Purpose

1. Organic synthesis. An important intermediate in the synthesis of vitamin B. It is also an intermediate in the synthesis of 3,4-disubstituted pyridine and 5-(β-hydroxyethyl)-4-methylthiazole. Used in the manufacture of vitamin B1 and pain relief drugs

Resource:allhdi.com

3-Bromo-1,1,1-trifluoroacetone

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	04SY
Molecular formula	C3H2BrF3O
Molecular weight	190.95
label	3-Bromo-1,1,1-trifluoroacetone, 1-Bromo-3,3,3-trifluoroacetone, 1-bromo-3,3, 1-Bromo-3,3,3-trifluoropropyl, 1-BROMO-3,3,3-TRIFLUOROACETONE, 3-BROMO-1,1,1-TRIFLUORO-2-PROPANONE, 3-BROMO-1,1,1-TRIFLUOROACETONE, 3-BROMO-1,1,1-TRIFLUOROPANONE, TIMTEC-BB SBB006605, 2-Propanone, 3-bromo-1,1,1-trifluoro-, 3-Bromo-1,1,1-trifluoropropanone, 3-Bromo-1,1,1-Trifluroacetone

Numbering system

CAS number:431-35-6

MDL number:MFCD00039237

EINECS number:207-071-9

RTECS number:None

BRN number:1703387

PubChem number:24851140

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.839

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

Melting point (ºC):87

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.376

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

Solubility: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:24.16

2、 Molar volume（m³/mol)：104.7

3、 Isotonic specific volume (90.2K):232.3

4、 Surface tension（dyne/cm)：24.1

5、 Polarizability(10^-24cm³）：9.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 97.2

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

Resource:allhdi.com

2-Chloro-1,3-dinitrobenzene

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	0693
Molecular formula	C6H3ClN2O4
Molecular weight	202.55
label	2,6-dinitrochlorobenzene, 2,6-Dinitrochlorobenzene, Analytical reagents

Numbering system

CAS number:606-21-3

MDL number:None

EINECS number:210-107-6

RTECS number:CZ0525500

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Yellow needle-like crystals.

2. Density (g/mL, 16/4℃): 1.6867

3. Melting point (℃): 88

4. Boiling point (ºC): 315

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5. Solubility: soluble in ethanol and ether, insoluble in water.

Toxicological data

None

Ecological data

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

Molecular structure data

1. Molar refractive index: 44.23

2. Molar volume (cm³/mol): 125.0

3. Isotonic specific volume (90.2K): 354.1

4. Surface tension (dyne/cm): 64.2

5. Polarizability (10^-24cm³): 17.53

Compute chemical data

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

2. Number of hydrogen bond donors: None

3. Number of hydrogen bond acceptors: None

4. Number of rotatable chemical bonds: None

5. Number of tautomers: None

6. Topological molecular polar surface area None

7. Number of heavy atoms: None

8. Surface charge: None

9. Complexity: None

10. Number of isotope atoms: None

p>

11. Determine the number of atomic stereocenters: None

12. Uncertain number of atomic stereocenters: None

13. Determine the number of chemical bond stereocenters: None

14. Number of uncertain chemical bond stereocenters: None

15. Number of covalent bond units: None

Properties and stability

The product may not decompose under normal temperature and pressure.

Toxic. It has a significant irritating effect on the skin and mucous membranes, can cause severe dermatitis and blood poisoning, and damage the liver, kidneys and nervous system, leading to neuralgia, neuritis and neuromyositis. The maximum allowable concentration in the air is 1mg/m³. Operators should wear protective equipment, and clothes should be washed promptly after contamination.

Storage method

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

Synthesis method

It is obtained by diazotization and substitution of 2,6-dinitroaniline. Add sodium nitrite to concentrated sulfuric acid, stir, and heat to 70°C. After all is dissolved, cool the solution to 25-30°C. Slowly add the solution prepared by 2,6-dinitroaniline and glacial acetic acid, and control the addition speed to keep the reaction temperature above 40°C. After adding, stir at 40℃half an hour. Then add pre-cooled concentrated hydrochloric acid solution of cuprous chloride, the reaction is exothermic and bubbles are generated. When the reaction becomes gentle, heat to 80°C and stop bubbling after 20 minutes. Add an equal volume of water, cool, filter, wash with water, dry, and recrystallize with acetic acid to obtain 2,6-dinitrochlorobenzene. The yield is about 70%.

Purpose

Dye intermediates. Used in the preparation of sulfur dyes. Also used as analytical reagents.

Resource:allhdi.com

Phthalocyanine dye

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05UQ
Molecular formula	C32H18N8
Molecular weight	514.54
label	29H,31H-Phthalocyanine, Phthalocyanine, phenolphthalein blue, Hailiqin blue G, Phthalocyanine, Heliogenblue7560, Functional organic materials

Numbering system

CAS number:574-93-6

MDL number:MFCD00005085

EINECS number:209-378-3

RTECS number:None

BRN number:378323

PubChem number:24855262

Physical property data

1. Physical property data

1. Melting point (ºC): 300

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index:162.60

2. Molar volume (m³/mol）：383.4

3. isotonic specific volume (90.2K):1089.3

4. Surface Tension (dyne/cm):65.1

5. Polarizability（10^-24cm³):64.46

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 4

6. Topological molecule polar surface area 109

7. Number of heavy atoms: 40

8. Surface charge: 0

9. Complexity: 847

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

refers to a class of dyes with a phthalocyanine structure. It is generally an organic complex containing metal atoms such as copper or chromium, zinc, nickel, manganese, etc., but there are also some that do not contain metal atoms.

Storage method

None

Synthesis method

2. Brief description of production method

Most phthalocyanine dyes are further processed from the pigment phthalocyanine. For example: copper phthalocyanine can be directly light-fast emerald blue after sulfonation and neutralizationGL, copper phthalocyanine is chlorosulfonated and then combined with (β-hydroxyethylsulfoneyl)aniline Condensation can produce active emerald blueKN-G.

Purpose

3. Purpose

Phthalocyanine dyes have bright colors and good color fastness, and are mainly used for dyeing and printing fabrics such as cotton, linen, viscose and silk.

Resource:allhdi.com

1-Chloro-2,3,3-trifluorocyclobutene

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	07AA
Molecular formula	C4H2ClF3
Molecular weight	142.51
label	Alicyclic compounds

Numbering system

CAS number:694-62-2

MDL number:MFCD00041524

EINECS number:None

RTECS number:None

BRN number:2243404

PubChem ID:None

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃): 1.355

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

4. Melting point (ºC): 51-52

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

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

7. Refractive index: 1.365

8. Flashpoint (ºC): -15

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/Logarial value of the partition coefficient of water: undetermined

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

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

19. Solubility: Miscible with water.

Toxicological data

None

Ecological data

Usually not harmful to water, Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 23.16

2. Molar volume（m³/ mol）：96.8

3. Isotonic specific volume（90.2K）： 203.3

4. Surface Tension（dyne/cm）：19.4

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 9.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical 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: 149

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 and sources of fire.

Storage method

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

Synthesis method

None

Purpose

None

Resource:allhdi.com

delta-valerolactone

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05LE
Molecular formula	C5H8O2
Molecular weight	100.12
label	5-valerolactone, Tetrahydro-2H-2-pyrone, Tetrahydro-2H-2-pyranone, delta-Valerolactone, 5-Pentanolide

Numbering system

CAS number:542-28-9

MDL number:MFCD00006645

EINECS number:208-807-1

RTECS number:LU3580000

BRN number:106436

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 1.0794

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

4. Melting point (ºC): -12.5

5. Boiling point (ºC , normal pressure): 218-220

6. Boiling point (ºC, 66.70kPa): Undetermined

7. Refractive index_(n²⁰_D): 1.4503

8. Flash point (ºC): Not determined

9. Specific rotation (º): Not determined Determined

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

11. Vapor pressure (kPa, 25ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined

p>

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

None

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: 24.79

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K ): 226.1

4. Surface tension (dyne/cm): 33.4

5. Polarizability (10^-24cm³): 9.82

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 26.3

7.Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 78.1

10. Number of isotope atoms: 0

11. Determine the atoms Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Easy to aggregate when placed. When meeting barium hydroxide aqueous solution, it becomes 4-hydroxyvalerate. It reacts with hydrobromic acid to produce 5-bromovaleric acid, which is oxidized to glutaric acid by CrO₃.

2. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, dry and 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

(1) Treat cyclopentanone with benzoic acid. (2) Heat ω-phenoxy(yl)propylmalonate and hydriodic acid to obtain sodium 5-iodovalerate. (3) Reduction of glutaric anhydride in alcohol with sodium or sodium amalgam.

Purpose

Used as raw material for the synthesis of valeric acid derivatives. Synthetic valerolactam, polyester.

Resource:allhdi.com

2,4-dimethyl-3-ethylpyrrole

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05BT
Molecular formula	C8H13N
Molecular weight	123.20
label	2,4-Dimethyl-3-ethylpyrrole, Kryptopyrrole

Numbering system

CAS number:517-22-6

MDL number:MFCD00005222

EINECS number:208-234-7

RTECS number:UX9629500

BRN number:107089

PubChem number:24865068

Physical property data

1. Character:Yellow liquid

2. Density (g/ cm³,25/4℃): 0.926

3. Relative vapor density (g/cm³,AIR=1): 4.25

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):197

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

7. Refraction Rate: 1.5147

8. Flash Point (ºC): Undetermined

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,60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (sinAlcohol/Logarithmic value of partition coefficient for water: undetermined

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

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

19. Solubility:Slightly soluble in water

Toxicological data

Acute toxicity: mice intraperitoneally LD50: 77mg/kg, lethargy (ordinary depressive activity) , changing body activity;

Ecological data

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

Molecular structure data

1、 -font-kerning: 0pt; mso-fareast-font-family: Arial” lang=EN-US> Molar refractive index:39.88

2, Molar volume （m³/mol)：133.1

3, Isotonic specific volume (90.2K):318.7

4, Surface Tension (dyne/cm)： 32.8

5、 Polarizability（10^-24cm³)：15.81

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: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 15.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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, no decomposition will occur, and 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

None

Resource:allhdi.com