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68133-73-3

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Basic Information
CAS No.: 68133-73-3
Name: ISOAMYL GERANATE
Molecular Structure:
Molecular Structure of 68133-73-3 (ISOAMYL GERANATE)
Formula: C15H26O2
Molecular Weight: 238.41
Synonyms: Isoamyl geranate;EINECS 268-700-0;
Density: 0.893g/cm3
Boiling Point: 313.7°Cat760mmHg
Flash Point: 143.4°C
Safety: A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 26.30000
LogP: 4.26840
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Chemistry

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

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

     FCTXAV    Food and Cosmetics Toxicology. 17 (1979),831.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

  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 .