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Geranyl isovalerate

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Name

Geranyl isovalerate

EINECS 203-655-2
CAS No. 109-20-6 Density 0.893 g/cm3
PSA 26.30000 LogP 4.26840
Solubility N/A Melting Point N/A
Formula C15H26O2 Boiling Point 312.121 °C at 760 mmHg
Molecular Weight 238.37 Flash Point 97.527 °C
Transport Information N/A Appearance colorless liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 109-20-6 (GERANYL ISOVALERATE) Hazard Symbols N/A
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);

Article Data 5

Geranyl isovalerate Consensus Reports

Reported in EPA TSCA Inventory.

Geranyl isovalerate 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

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