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
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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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