Butyl isovalerate Butyl isovalerate

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:109-19-3

MDL number:MFCD00048775

EINECS number:203-654-7

RTECS number:NY1502000

BRN number:1702649

PubChem number:24881753

Physical property data

1. Properties: colorless to light yellow liquid with banana and blue cheese aroma.

2. Density (g/mL, 25℃): 0.858

3. Relative density (20℃, 4℃): 0.8608

4. Relative Density (25℃, 4℃): 0.8616^86.9

5. Boiling point (ºC, normal pressure): 175.5⁷⁵⁵

6. Refractive index at room temperature (n²⁰): 1.4088

7. Refractive index (_D²⁰): 1.409

8. Flash point (ºC): Not determined

9. Specific rotation (ºC): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, ℃): Not determined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in ethanol and most organic solvents and non-volatile oils, insoluble in propylene glycol.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.

1. Acute toxicity: rat oral LD50: >5mg/kg; rabbit oral LD50: 8230mg/kg; rabbit skin contact LD50: >5mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 45.47

2��� Molar volume (cm³/mol): 180.9

3. Isotonic specific volume (90.2K): 412.3

4. Surface tension (dyne/ cm): 26.9

5. Polarizability (10-24cm3): 18.02

Compute chemical 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: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 108

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 yet

Storage method

None yet

Synthesis method

It is produced by boiling esterification of isovaleric acid and n-butanol in benzene medium for a long time in the presence of sulfuric acid.

Purpose

GB 2760-96 stipulates that edible spices are allowed to be used. Mainly used for preparing dairy, cheese and banana flavors.