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| CAS No.: | 109-20-6 |
|---|---|
| Name: | GERANYL ISOVALERATE |
| Molecular Structure: | |
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| Formula: | C15H26O2 |
| Molecular Weight: | 238.37 |
| Synonyms: | Geraniol isovalerate;Geranyl3-methylbutanoate;Isovaleric acid geranyl ester;3,7-Dimethyl-2,6-octadien-1-yl 3-methylbutanoate, trans-;Butanoicacid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester (9CI);Butanoic acid,3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-;Isovaleric acid,3,7-dimethyl-2,6-octadienyl ester, (E)- (8CI); |
| EINECS: | 203-655-2 |
| Density: | 0.893 g/cm3 |
| Boiling Point: | 312.121 °C at 760 mmHg |
| Flash Point: | 97.527 °C |
| Appearance: | colorless liquid |
| PSA: | 26.30000 |
| LogP: | 4.26840 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of Geranyl isovalerate is [(3E)-3,7-dimethylocta-3,6-dienyl] 3-methylbutanoate. With the CAS registry number 109-20-6, it is also named as 3,7-Dimethyl-2,6-octadien-1-yl 3-methylbutanoate, trans-. The product's categories are Alphabetical Listings; Flavors and Fragrances; G-H. Besides, it is colorless to slightly yellow liquid, which is insoluble in water, but soluble in Alcohol. In addition, its molecular formula is C15H26O2 and molecular weight is 238.37.
The other characteristics of this product can be summarized as: (1)EINECS: 203-655-2; (2)ACD/LogP: 5.51; (3)# of Rule of 5 Violations: 1; (4)#H bond acceptors: 2; (5)#H bond donors: 0; (6)#Freely Rotating Bonds: 8; (7)Polar Surface Area: 26.3 Å2; (8)Index of Refraction: 1.459; (9)Molar Refractivity: 73.07 cm3; (10)Molar Volume: 266.8 cm3; (11)Polarizability: 28.96×10-24cm3; (12)Surface Tension: 28.7 dyne/cm; (13)Density: 0.893 g/cm3; (14)Flash Point: 97.5 °C; (15)Enthalpy of Vaporization: 55.31 kJ/mol; (16)Boiling Point: 312.1 °C at 760 mmHg; (17)Vapour Pressure: 0.00054 mmHg at 25 °C.
Preparation and Uses of Geranyl isovalerate: this chemical can be obtained by azeotropy and esterification of Geraniol and Isovaleric acid. Moreover, it can be used as flavors.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC/C=C(/CC/C=C(\C)C)C)CC(C)C
(2)InChI: InChI=1/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+
(3)InChIKey: SOUKTGNMIRUIQN-NTEUORMPBI
(4)Std. InChI: InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+
(5)Std. InChIKey: SOUKTGNMIRUIQN-NTEUORMPSA-N