BDMAEE – Page 154

4-(Trifluoromethyl)benzoyl chloride

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	048T
Molecular formula	C8H4ClF3OS
Molecular weight	240.63
label	p-Trifluoromethylthiobenzoyl chloride, 4-(Trifluoromethylthio)benzene(formyl)yl chloride, 4-Trifluoromethylthiobenzoyl chloride, 4-TRIFLUOMETHYLTHIO BENZOYL CHLORIDE, 4-(TRIFLUOROMETHYLTHIO)BENZOYL CHLORIDE, 4-TRIFLUOROMETHYLSULFANYL-BENZOYL CHLORIDE, 4-(Trifluoromethylthio)benzoyl chloride, 97+%

Numbering system

CAS number:330-14-3

MDL number:MFCD01631632

EINECS number:000-000-0

RTECS number:None

BRN number:2723544

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Colorless or yellow liquid

Density (g/mL,25/4℃): 1.445

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

Melting point (ºC): -32

Boiling point (ºC, normal pressure): 229-230

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.5220

Flash Point (ºC): 117℉

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

2. 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: 49.33

2. Molar volume (m³/mol）：161.3

3. isotonic specific volume (90.2K):402.1

4. Surface Tension (dyne/cm):38.6

5. Polarizability（10^-24cm ³):19.55

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: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 42.4

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 211

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

dibutyl sulfate

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	06RQ
Molecular formula	C8H18O4S
Molecular weight	210.29
label	n-butyl sulfate, dibutyl sulfate, Butyl sulfate, Dibutyl sulfate, (CH3CH2CH2CH2O)2SO2

Numbering system

CAS number:625-22-9

MDL number:MFCD00059420

EINECS number:None

RTECS number:WS7700000

BRN number:1707498

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 1.06

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

4. Melting point (ºC): Undetermined

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

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

7. Refractive index: 1.421

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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. 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: Insoluble in water.

Toxicological data

1. Acute toxicity: Rat (oral) TDLo: 12mg/kg

Rat (subcutaneous) TDLo: 9,500mg/kg

Since the LD50 of table salt is 3,000 mg /kg, the acute toxicity level of BPA is the same as that of table salt.

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: 51.38

2. Molar volume (cm³/mol): 194.3

3. Isotonic specific volume (90.2K ): 472.9

4. Surface tension (dyne/cm): 35.0

5. Polarizability (10^-24cm³): 20.37

�Calculate chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 8

5. Topological molecular polar surface area (TPSA): 52.6

6. Number of heavy atoms: 13

7. Surface charge: 0

8. Complexity: 177

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters : 0

11. Uncertain number of atomic stereocenters: 0

12. Determined number of chemical bond stereocenters: 0

13. Uncertain chemical bond formation Number of structural centers: 0

14. 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

1. The reaction between dibutyl sulfite and sulfuryl chloride requires cooling at the beginning. The reaction device should have good reflux condensation equipment. After a large amount of sulfur dioxide is released, the temperature is then raised to 130-135°C to allow the sulfur dioxide to escape. The reaction product is distilled under reduced pressure to obtain dibutyl sulfate.

2. Preparation method:

In a stirrer, thermometer, dropping funnel, and reflux condenser (with a gas pipe connected to the top to the sulfur dioxide absorption device), add sulfite Take 625g (3.2mol) of n-butyl ester (2), cool it in a water bath, slowly add 217g (1.6mol) of sulfuryl chloride dropwise, and finish the addition in about 0.5h. After adding, slowly heat until the generated 1-chlorobutane refluxes (about 100~110℃). At this time, a large amount of sulfur dioxide escapes. Change to a distillation device for distillation, and slowly heat it to raise the internal temperature to 130-135°C until there is basically no sulfur dioxide or 1-chlorobutane steaming out. Cool to room temperature, add 100 mL of saturated sodium carbonate solution, stir thoroughly, separate the organic layer, dry with anhydrous calcium chloride, then add anhydrous sodium carbonate and leave it for 1 day. Distill under reduced pressure twice, collect the fraction at 109~111℃/0.53kPa, and obtain 250g of di-n-butyl sulfate ^① (1), with a yield of 74%. Note: ① Refer to the above method and use di-n-propyl sulfite instead of di-n-butyl sulfite to prepare di-n-propyl sulfate (C6H14O4S), bp88~91℃/0.53kPa, yield 66~70%. ^[1]

Purpose

Organic intermediates.

p-fluorophenol

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	04HV
Molecular formula	C6H5FO
Molecular weight	112
label	p-Fluorophenol

Numbering system

CAS number:371-41-5

MDL number:MFCD00002316

EINECS number:206-736-0

RTECS number:SL4550000

BRN number:1362752

PubChem number:24894759

Physical property data

1. Physical property data

Properties: yellow-gray to pink crystalline solid

Density (g/mL , 25/4℃): Not available

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

Melting point ( ºC): 48

Boiling point (ºC, normal pressure): 185.5

Boiling point (ºC, 5.2kPa): Not available

Refractive index at room temperature (n²⁵): 2.14

Flash point (ºC): 68

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 (ºC): Not available

Critical pressure (KPa): Not available

Log value of oil-water (octanol/water) partition coefficient: not available

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

Lower explosion 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: 28.12

2. Molar volume (cm³/mol): 92.0

3. Isotonic specific volume (90.2K ): 229.4

4. Surface tension (dyne/cm): 38.5

5. Polarizability (10^-24cm³)：11.15

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

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

None

Storage method

None

Synthesis method

None

Purpose

Sobinir’s intermediates

dihydroxyprophylline

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	051K
Molecular formula	C10H14N4O4
Molecular weight	254.25
label	Dihydroxypropyl theophylline, 1,3-dimethyl-7-(2,3-dihydroxypropyl)-3,7-dihydro-1H-purine-2,6-dione, 7-(2,3-dihydroxypropyl)naphthyl base, 7-(2,3-Dihydroxypropyl)theophylline, 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione

Numbering system

CAS number:479-18-5

MDL number:MFCD00005759

EINECS number:207-526-1

RTECS number:XH5100000

BRN number:284563

PubChem number:24893280

Physical property data

1. Character:White crystalline powder

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

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC):159-163.5

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

6. Boiling point (ºC,5.2kPa): 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,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 for water: undetermined

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

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

19. Solubility: easily soluble in water

Toxicological data

Acute toxicity: Orally administered to ratsLD：>400mg/kg, no details except lethal dose;

Rat subcutaneouslyLD50: 1253mg/kg, no details except lethal dose;

Rat transvenous LD50: 860mg/kg, no details except lethal dose;

Orally administered to miceLD50: 1954mg/kg, no details except lethal dose;

Mouse transabdominal LD50: 195mg/kg, no details except lethal dose;

Mouse subcutaneouslyLD50: 1052mg/kg, no details except lethal dose;

Mouse transvenousLD50: 1080mg/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:61.49

2、 Molar volume（m³/mol)：161.1

3、 Isotonic specific volume (90.2K):460.6

4、 Surface tension（dyne/cm)：66.8

5、 Polarizability（10^-24cm³)：24.37

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: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 98.9

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 364

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

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

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

It is obtained by condensation of theophylline sodium salt and monochloropropylene glycol.

Purpose

This product, like aminophylline, is a xanthine bronchodilator drug. It is suitable for the treatment of bronchial asthma, asthmatic bronchitis and chronic emphysema. It can also be used to prevent bronchial asthma attacks. It can also be used to treat angina pectoris and cardiac edema. Theophylline is a representative variety of xanthine drugs. In order to improve the solubility of theophylline, aminophylline (a double salt of theophylline and ethylenediamine), choline (a double salt of theophylline and choline), Dihydroxypropyl theophylline (N-7 derivative of theophylline), etc. Dihydroxypropyl theophylline is more water-soluble than aminophylline, but its effect is weaker than that of aminophylline. Its toxicity is about 1/5 of aminophylline. The oral LD50 in rats is 3400 mg/kg.

4-fluorodiphenylmethane

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05Z4
Molecular formula	C13H11F
Molecular weight	186.22
label	4-fluorodiphenylmethane, 4-fluorodiphenylmethane, 4-FLUORODIPHENYLMETHANE, 4-Fluorodiphenylmethane 99%, 4-Fluorodiphenylmethane99%

Numbering system

CAS number:587-79-1

MDL number:MFCD00464329

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Boiling point (ºC,Normal pressure): 94°C

2. Density:1 g/mL at 25 °C(lit.

Toxicological data

None

Ecological data

None

Molecular structure data

, molecular property data:

1, Molar refractive index:55.56

2, Molar volume (m³/mol):173.0

3, Isotonic specific volume (90.2K ):425.4

4, Surface tension (dyne/ cm):36.5

5, SPAN>Polarizability (10 ^-24cm³):22.02

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 153

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

4-(Trifluoromethoxy)benzoic acid

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	048S
Molecular formula	C8H5F3O3
Molecular weight	206.12
label	4-Trifluoromethoxybenzoic acid, 4-(Trifluoromethoxy)benzoic acid, 4-(Trifluoromethoxy)benzoic acid, 98+%, Benzoic acid, 4-(trifluoromethoxy)-, AKOS BBS-00006470, ALPHA,ALPHA,ALPHA-TRIFLUORO-P-ANISIC ACID, 4-(TRIFLUOROMETHOXY)BENZOIC ACID, P-CARBOXYPHENYL TRIFLUOROMETHYL ETHER, RARECHEM AL BO 0419, P-TRIFLUOROMETHYL CARBOXYPHENYL ETHER, P-TRIFLUOROMETHOXYBENZOIC ACID

Numbering system

CAS number:330-12-1

MDL number:MFCD00002541

EINECS number:206-352-3

RTECS number:None

BRN number:977356

PubChem ID:None

Physical property data

一 , physical property data

Traits ：White shiny crystalline powder

Density (g/mL,25/4℃): Not available

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

Melting point (ºC): 150-154

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: 40.31

2. Molar volume (m³/mol）：142.3

3. isotonic specific volume (90.2K):349.6

4. Surface tension (dyne/cm):36.4

5. Polarizability（10^-24cm³):15.98

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: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 206

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

2,3,4-Trimethyl-2-pentene

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05TN
Molecular formula	C8H16
Molecular weight	112.21
label	2,3,4-Trimethylpent-2-ene, 2,3,4-Trimethyl-pent-2-ene, linear compound

Numbering system

CAS number:565-77-5

MDL number:MFCD00059214

EINECS number:None

RTECS number:None

BRN number:1732093

PubChem number:24865354

Physical property data

1. Physical property data

1. Melting point (ºC): -113

2. Boiling point (ºC,Normal pressure):116°(lit.)

3. Refractive index:n20/D 1.548(lit.)

4. Flashpoint (ºC):65 °F

5. Density:0.743 g/mL at 25 °C(lit.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 38.81

2. Molar volume (m³/mol): 154.1

3. isotonic specific volume (90.2K):327.3

4. Surface Tension (dyne/cm):20.3

5. Polarizability（10^-24cm³):15.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

2. Number of hydrogen bond donors: 0

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 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 92.6

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

None

Storage method

None

Synthesis method

None

Purpose

None

2-Nitromesitylene

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	0680
Molecular formula	C9H11NO2
Molecular weight	165.19
label	2-Nitrotrimethylbenzene

Numbering system

CAS number:603-71-4

MDL number:None

EINECS number:210-054-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data;
1. Character: light yellow prismatic crystal

2. Melting point (℃):44℃

3. Boiling point (ºC):255℃

Toxicological data

None

Ecological data

3. Ecological data:

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

Molecular structure data

5. Molecular property data:

1、 Molar refractive index:47.27

2、 Molar volume (m³/mol): 150.1

3、 Isotonic specific volume (90.2K):375.6

4、 Surface tension (dyne/cm):39.2

5, Polarizability (10^-24cm³ ):18.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

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 45.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 164

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:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

1. Introduction to production methods

Mix mesitylene and acetic anhydride and cool to10℃Below, add a solution of fuming nitric acid, glacial acetic acid, and acetic anhydride while stirring, and maintain15-20℃Nitration reaction is carried out, and the nitration product is separated and separated into approximately 75%obtained in yield2-Nitromesitylene.

Purpose

2. Purpose

Organic synthesis intermediates.

1,1,2,2-Tetrafluoroethyl ethyl ether

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05AG
Molecular formula	C4H6F4O
Molecular weight	146.09
label	1,1,2,2-Tetrafluoroethyl ethyl ether

Numbering system

CAS number:512-51-6

MDL number:MFCD00069162

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): 1.198

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):57

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

7. Refractive index:1.294

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º):56-58

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: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:22.90

2、 Molar volume（m³/mol)：123.1

3、 Isotonic specific volume (90.2K):241.4

4、 Surface tension（dyne/cm）：14.7

5、 Polarizability(10^-24cm³）：9.08

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 82.6

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

Isobutyl propionate

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05K7
Molecular formula	C7H14O2
Molecular weight	130.18
label	Propyl-2-methylpropionate, 2-Methyl-1-propanol propionate, Isobutyl ester propanoic acid, Methyl isobutyl acetate, spices

Numbering system

CAS number:540-42-1

MDL number:MFCD00009307

EINECS number:208-746-0

RTECS number:UF4930000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: water-white liquid with ether smell. ^[1]

2. Melting point (℃): -71.4^[2]

3. Boiling point (℃): 137^[3]

4. Relative density (water = 1): 0.89^[4]

5. Octanol /Water partition coefficient: 2.260^[5]

6. Flash point (℃): 26.11^[6]

7 .Solubility: Insoluble in water, easily soluble in ethanol and ether. ^[7]

Toxicological data

1. Acute toxicity^[8]

LD50: 5599mg/kg (rabbit oral)

2. Irritation No information yet

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3. Non-biodegradability No information available

4. Other harmful effects^[9] This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 36.21

2. Molar volume (cm³/mol): 147.9

3. Isotonic specific volume (90.2K ): 332.7

4. Surface tension (dyne/cm): 25.5

5. Polarizability (10^-24cm³): 14.35

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: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 86.9

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

1. It may cause combustion and explosion when exposed to open flame, high heat or strong oxidant.

2. Stability^[10] Stable

3. Incompatible substances^[11] Strong oxidants, strong acids

4. Polymerization hazards^[12] No aggregation

Storage method

Storage Precautions^[13]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. 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

Obtained from the direct esterification of isobutyl alcohol and propionic acid.

Purpose

1.GB 2760-96 stipulates that edible spices are allowed to be used. Mainly used to prepare fruit flavors such as rum and strawberry. Coating solvents, spices, organic synthesis intermediates.

2. Used as paint solvents, spices, and organic synthesis. ^[14]