Isovaleric acid phenylmethyl ester Isovaleric acid phenylmethyl ester
Structural formula
| Business number | 02NG |
|---|---|
| Molecular formula | C12H16O2 |
| Molecular weight | 192.25 |
| label |
Benzyl 3-methylbutyrate; Benzyl isovalerate, Benzyl 3-methylbutanoate, Benzylisovalerate, Benzyl 3-methylbutyrate, artificial flavors |
Numbering system
CAS number:103-38-8
MDL number:MFCD00048348
EINECS number:203-106-7
RTECS number:NY1415000
BRN number:2503435
PubChem number:24900672
Physical property data
1. Properties: Liquid, with a strong fruity and floral aroma, and the aroma of lychee, pear, almond core, jasmine, and rose.
2. Boiling point (ºC, normal pressure): 245, 136 (3.3kpa)
3. Relative density (d154) : 0.9983
4. Refractive index (n20D): 1.4884
Toxicological data
1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24
2. Acute toxicity: rat oral LD50: >5mg/kg; rabbit skin contact LD50: >5mg/kg .
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 56.06
2. Molar volume (cm3/mol): 192.1
3. Isotonic specific volume (90.2K): 465.1
4. Surface tension (dyne/cm): 34.3
5. Dielectric constant:
6. Dipole moment (10-24 cm3):
7. Polarizability: 22.22
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 3.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 5
5. Number of tautomers:
6. Topological molecular polar surface area (TPSA): 26.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 169
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 Number: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Avoid contact with strong oxidants. Highly toxic.
2. Colorless liquid. It has a refreshing and fruity aroma, with a weak floral aroma. More than 70 years ago, sweet food flavors, apples, bananas and other fruity flavors were…��Important modifier. It is also widely used as an auxiliary raw material in floral flavors. Soluble in ethanol and most non-volatile oils, slightly soluble in propylene glycol, insoluble in glycerol and water.
3. Found in flue-cured tobacco leaves.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
1. Classically produced by catalytic esterification of isovaleric acid and benzyl alcohol in concentrated sulfuric acid.
Purpose
1. As a fruity raw material, it is widely used in food flavors and daily chemical flavors.
2.As a fruity raw material, it is widely used in food flavors and daily chemical flavors. It is an important modifier in fruity flavors such as dessert flavors, apples, and bananas. Sweet foods and chewing gum are 15 to 200 mg/kg.
