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
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
