Structural formula
| Business number | 027Q |
|---|---|
| Molecular formula | C12H16O2 |
| Molecular weight | 192.26 |
| label |
Isoamyl benzoate, 3-methylbutyl benzoate, Benzoic acid isoamyl ester, Isoamyl benzoate, Amyl Benzoate, aromatic compounds, spice raw materials |
Numbering system
CAS number:94-46-2
MDL number:MFCD00026515
EINECS number:202-334-4
RTECS number:DH3078000
BRN number:1946447
PubChem number:24900826
Physical property data
1. Properties: colorless to light yellow liquid with fruity and tarragon aroma.
2. Relative density (g/mL, 19/4℃): 0.9925
3. Relative density (20℃, 4℃): 0.993015
4. Relative density (25℃, 4℃): 0.988620
5. Boiling point (ºC, 133℃/1.9kpa): 262 , 133ºC (1.9kpa)
6. Refractive index at room temperature (n20): 1.4949
7. Refractive index (15.3ºC): 1.4960
8. Flash point (ºC): 110
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC) : Undetermined
11. Vapor pressure (mmHg, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13 . Heat of combustion (KJ/mol): 6575.3
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Conductivity (S/m, 25ºC): <1.7×10-8
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Insoluble in water, miscible with various organic solvents such as alcohol and ether. It has great ability to dissolve grease and wax, and can dissolve rosin, glycerol trirosinate, coumarone resin, etc. The dissolving ability of nitrocellulose, cellulose acetate, shellac, etc. is small. Glyceryl alkyd resin does not dissolve.
Toxicological data
1. Skin/eye irritation
Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.
2. Acute toxicity: Rat oral LD50: 6330mg/kg; rabbit skin contact LD50: >5mg/kg;
3. It is of low toxicity. It can irritate skin and mucous membranes and is not very toxic in animal tests.
Ecological data
None
Molecular structure data
1��� Molar refractive index: 58.39
2, Molar volume (cm3/mol): 192.1
3, Isotonic specific volume (90.2K): 483.6
4. Surface tension (dyne/cm): 40.1
5. Polarizability (10-24cm3): 23.15
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: 5
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: 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: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. It has the chemical properties of general esters. It is relatively stable and can be hydrolyzed under the action of caustic alkali.
2. Found in oriental tobacco leaves.
Storage method
Pay attention to fire sources and store in a cool place.
Synthesis method
1. It is produced by direct esterification of benzoic acid and isoamyl alcohol in the presence of sulfuric acid.
Refining method: Contains impurities such as free acids, alcohols, pentanol, and benzoate esters of rotary pentanol. During refining, wash with sodium bicarbonate or sodium carbonate solution, dry with anhydrous potassium carbonate or sodium sulfate and then distill.
2. Tobacco: OR, 26.
Purpose
1.Food flavors allowed in GB 2760 1996. Used as a solvent for oils, resins, etc. and as a raw material for spices.
2. Used in daily chemical fragrance formulas, used to prepare oriental fragrances, etc., and can be used as a fixative in clover, orchid and other fragrances.
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