Methyl sorbate

Structural formula

Business number	079D
Molecular formula	C7H10O2
Molecular weight	126.15
label	Methyl hexadienoate, Methyl sorbate, CH3CH=CHCH=CHCO2CH3, aliphatic compounds

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:689-89-4

MDL number:MFCD00038319

EINECS number:211-712-8

RTECS number:None

BRN number:None

PubChem number:24901855

Physical property data

1. Character: Undetermined.

2. Density (g/mL,25/4℃): 0.968

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

4. Melting point (ºC): 15

5. Boiling point (ºC,Normal pressure): 180

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

7. Refractive index: 1.503

8. Flash Point (ºC): 70

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): 41.63

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: 1.86

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

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

19. Solubility: Undetermined .

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: 36.36

2. Molar volume（m³/ mol）：134.7

3. Isotonic specific volume（90.2K）：309.8

4. Surface Tension（dyne/cm）：27.9

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 14.41

Compute chemical data

1. Hydrophobic parameters Calculate reference value (XlogP): 1.6

2. Hydrogen Bonding Number of donors: 0

3. Hydrogen Bonding Number of receptors: 2

4. Rotatable Number of chemical bonds: 3

5. Topological molecules Polar surface area (TPSA): 26.3

6. Heavy atoms Quantity: 9

7. Surface charge: 0

8. Complexity ：134

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

Stay away from strong acids, alkalis, and strong oxidants.

Storage method

Store in an airtight container and place Store in a cool, dry place. The storage place must be away from oxidants and open flames.

Synthesis method

None

Purpose

None