Geranyl isovalerate Geranyl isovalerate

Geranyl isovalerate structural formula

Geranyl isovalerate structural formula

Structural formula

Business number 02YU
Molecular formula C15H26O2
Molecular weight 238.37

(E)-3,7-Dimethyl-2,6-octadienol 3-methylbutyrate,

Trans-3,7-dimethyl-2,6-octadien-1-yl isopentanoate,

Trans-3 7-dimethyl-2 6-octadien-1-ol methylbutyrate,

(2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate,

2,6-Octadien-1-ol, 3,7-dimethyl-, isovalerate, (E)-,



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


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.


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