Structural formula

• 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:97-87-0

MDL number:MFCD00028773

EINECS number:202-614-6

RTECS number:UA2466945

BRN number:None

PubChem number:24900902

Physical property data

1. Properties: colorless liquid with a strong fruity aroma like fresh apple and pineapple.

2. Density (g/mL, 25℃): 0.862

3. Relative density (20℃, 4℃): 0.8618

4. Relative Density (25℃, 4℃): 0.7984^87.5

5. Boiling point (ºC, normal pressure): 155-156

6. Refractive index at room temperature (n²⁰): 1.4025

7. Refractive index: 1.401

8. Flash point (ºC): 45

9 . Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated 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. Explosion lower limit (%, V/V): Undetermined

19. Solubility : Miscible in ethanol, ether and most non-volatile oils, insoluble in propylene glycol, glycerol and water.

Toxicological data

Rat acute oralLD50, rabbit transdermalLD50 are all > 5g/kg. In the closing condition�, The product was applied on rabbit skin and no irritation was found after 1 day. A two-day closed skin contact test was conducted on humans with 4% petroleum jelly and no irritation was found.

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.84

2. Molar volume (cm³/mol): 164.4

3. Isotonic specific volume (90.2K ): 372.5

4. Surface tension (dyne/cm): 26.3

5. Polarizability (10-24cm3): 16.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

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: 10

8. Surface charge: 0

9. Complexity: 97.4

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

None

Storage method

None

Synthesis method

1.Produced by catalysis of isobutyric acid and n-butanol in the presence of concentrated sulfuric acid.

Purpose

Mainly used for preparing pineapple, apple and berry type flavors. It is used as a modifier for top fragrance in daily chemical fragrances.

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