Molecular Structure of Isoamyl geranate (CAS NO. 68133-73-3):
EINECS: 268-700-0
IUPAC Name: 3-Methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
Molecular Formula: C15H26O2
Molecular Weight: 238.365740 g/mol
XLogP3-AA: 5.1
H-Bond Donor: 0
H-Bond Acceptor: 2
Canonical SMILES: CC(C)CCOC(=O)C=C(C)CCC=C(C)C
Isomeric SMILES: CC(C)CCOC(=O)/C=C(\C)/CCC=C(C)C
InChI: InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+
InChIKey: UYYJNVGFCCTXSK-SDNWHVSQSA-N
Index of Refraction: 1.459
Molar Refractivity: 73.07 cm3
Molar Volume: 266.8 cm3
Surface Tension: 28.7 dyne/cm
Density: 0.893 g/cm3
Flash Point: 143.4 °C
Enthalpy of Vaporization: 55.48 kJ/mol
Boiling Point: 313.7 °C at 760 mmHg
Vapour Pressure: 0.000489 mmHg at 25 °C
Water Solubility of Isoamyl geranate (CAS NO. 68133-73-3): 0.2633 mg/L at 25 °C
1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 17 (1979),831. |
Reported in EPA TSCA Inventory.
A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Isoamyl geranate with cas registry number of 68133-73-3 is also known as (E)-3,7-Dimethyl-2,6-octadienoic acid isopentyl ester ; 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)- ; 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (E)- ; 2,6-Octadienoic acid, 3,7-dimethyl-, isopentyl ester, (E)- ; 3-Methylbutyl (E)-3,7-dimethylocta-2,6-dienoate .
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View