Geranyl isovalerate Geranyl 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:109-20-6

MDL number:MFCD00036514

EINECS number:203-655-2

RTECS number:RG5927700

BRN number:None

PubChem number:24900986

Physical property data

1. Properties: colorless to slightly yellow liquid with rose aroma, apple and pineapple-like base aroma, and sweet apple-like sweetness.

2. Density (g/mL, 25℃): 0.89

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 279

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index (_D²⁰): 1.458

8. Flash point (ºC): 113

9. Specific rotation (ºC): Not determined

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

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

12. Saturated vapor pressure (kPa, ℃): 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

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17. Explosion upper limit (%, V/V): Undetermined

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

19. Dissolution Properties: Insoluble in water, soluble in most non-volatile oils and ethanol.

Toxicological data

1. Skin/eye irritation

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

2. Other multiple dose toxicity: Rat oral TDLo: 15250mg/kg/61D-I;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 73.07

2. Molar volume (cm³/mol): 266.8

3. Isotonic specific volume (90.2K ): 617.8

4.  Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 28.96

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 8

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 26.3

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 281

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: 1

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 azeotropic esterification of geraniol and isovaleric acid.

Purpose

GB 2760–1996 stipulates food spices that are allowed to be used.