Structural formula
Business number | 02U1 |
---|---|
Molecular formula | C8H16O2 |
Molecular weight | 144.21 |
label |
Methyl enanthate, Methyl heptanoate, Methyl heptoate, Methyl heptylate, Methyl enanthate, Methyl n-heptanoate, Enanthic acid methyl ester, spices |
Numbering system
CAS number:106-73-0
MDL number:None
EINECS number:203-428-8
RTECS number:MJ2297500
BRN number:None
PubChem ID:None
Physical property data
1. Properties: Colorless liquid, fragrant.
2. Relative density (g/mL, 20/4℃): 0.8815
3. Relative density (25℃, 4℃): 0.871230
4. Melting point (ºC): -56
5. Boiling point (ºC, normal pressure): 172
6. Boiling point (ºC, mmHg) : Undetermined
7. Refractive index (20ºC): 1.4152
8. Flash point (ºC): 52
9. Gas phase standard heat of combustion (enthalpy )(kJ·mol-1): -4919.25
10. The gas phase standard claims heat (enthalpy) (kJ·mol-1): – 515.47
11. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -4867.62
12. Liquid phase standard claimed heat ( Enthalpy) (kJ·mol-1): -567.10
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature ( ºC): 354.85
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: vs. Miscible with ethanol, ether, benzene and chloroform, slightly soluble in water.
Toxicological data
1. Acute toxicity: Rat oral LD50: >5mg/kg; rabbit skin contact LD50: >5mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 40.88
2. Molar volume (cm3/mol): 164.0
3. Isotonic specific volume (90.2K ): 375.1
4. Surface tension (dyne/cm): 27.3
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 16.20
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: 6
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 89.3
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
It is flammable and can easily cause combustion when exposed to open flames or high heat. It can react with oxidants.
Storage method
None yet
Synthesis method
None yet
Purpose
Used as solvents, spices, and organic synthesis intermediates.