Allyl enanthate
Structural formula
| Business number | 03UU |
|---|---|
| Molecular formula | C10H18O2 |
| Molecular weight | 170.25 |
| label |
2-propenyl heptanoate, 2-Propenyl heptanoate, Allyl n-heptanoate |
Numbering system
CAS number:142-19-8
MDL number:MFCD00038341
EINECS number:205-527-1
RTECS number:MJ1750000
BRN number:8544440
PubChem ID:None
Physical property data
1. Physical property data:
1. Character:Colorless to light yellow liquid with fruity aroma.
2. Density (g/mL,25/4℃):0.885
3. Melting point (ºC):-66ºC
4. Boiling point (ºC,Normal pressure):210ºC
5. Refractive index: 1.428
6. Flash Point (ºC):180 °F
7. Solubility:Soluble in most organic solvents.
Toxicological data
2. Toxicological data:
1, acute toxicity: rat oral LD50: 500 mg/kg;
Mice orally LD: 630 mg/kg;
Rabbit transcutaneousLD50: 810 mg/kg.
2, Chronic toxicity/Carcinogenicity
Rat oral administrationTDLo：75600 mg/kg/18W-C
Ecological data
3. Ecology Data:
Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
5. Molecular property data:
1. Molar refractive index:49.87
2. Molar volume (cm3/mol): 192.1
3. Isotonic specific volume (90.2K ):443.7
4. Surface tension (dyne/ cm):28.4
5. Polarizability（10-24cm3):19.77
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.2
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 8
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 130
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
Stable under normal temperature and pressure.
Incompatible materials:Strong oxidizing agent
Storage method
Seal and save.
Synthesis method
It is produced by the esterification of n-heptanoic acid and allyl alcohol in the presence of concentrated sulfuric acid.
Purpose
1.It is used to prepare daily chemical essences and food flavors.
2.GB 2760–1996Specifies that the use of edible spices is temporarily allowed.
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6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 130
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Uncertain atoms Number of stereocenters: 0
13. Determine the 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
Stable under normal temperature and pressure.
Incompatible materials:Strong oxidizing agent
Storage method
Seal and save.
Synthesis method
It is produced by the esterification of n-heptanoic acid and allyl alcohol in the presence of concentrated sulfuric acid.
Purpose
1.It is used to prepare daily chemical essences and food flavors.
2.GB 2760–1996Specifies that the use of edible spices is temporarily allowed.