Carvyl acetate
Structural formula
Business number | 02C5 |
---|---|
Molecular formula | C12H18O2 |
Molecular weight | 194.27 |
label |
2-Methyl-5-(2-propenyl)-2-cyclohexen-1-ol acetate, 2-methyl-5-(2-propenyl)-2-cyclohexenyl-1-ol acetate, artificial flavors |
Numbering system
CAS number:97-42-7
MDL number:MFCD00001559
EINECS number:202-580-2
RTECS number:OS8500000
BRN number:2330666
PubChem number:24900950
Physical property data
1. Properties: colorless liquid.
2. Density (g/mL, 20℃): 0.972
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): 115-116
6. Boiling point (ºC, 0.10mmHg): 77-79
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20.2ºC): Not determined
12. Saturation Vapor pressure (kPa, ºC): 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: Undetermined
Toxicological data
1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H.
2. Acute toxicity: Rat oral LD50 and rabbit skin LD50 values are >5g/kg.
3. One day after applying the product on rabbit skin under closed conditions, erythema lasting for one day was observed. If a 4% concentration petroleum jelly preparation is used in a closed skin contact test on humans, no irritation will be observed after two days. The same dose has been tested to the maximum extent on humans and there is no allergic reaction.
Ecological data
None
Molecular structure data
Molecular property data:
1. Molar refractive index: 56.59
2. Molar volume (cm3/mol): 201.0
3. etc. Zhangratong (90.2K): 471.8
4. Surface tension (dyne/cm): 30.3
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 22.43
ComputationalLearn data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.6
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 276
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 2
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
Colorless oily liquid.
It has a refreshing and sweet floral fragrance, with a refreshing feeling and a permeable aroma. Like propionate, it has been widely used more than 60 years ago In the formulas of various flavors.
Storage method
Store in a cool and ventilated place.
Synthesis method
Carve alcohol obtained by oxidation of limonene or reduction of carvone is obtained by acetylation.
Purpose
The ester structure has a softer aroma than carvone, and also has an herbal aroma, so it can be used in candies, chewing gums, baked goods, cold drinks, etc., and can be used as spearmint in daily chemical essences. It is used as a modifier, synergist, and harmonizer for fragrance, mint, and certain floral fragrances.
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