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Basic Information
CAS No.: 1118-27-0
Name: LINALYL ISOVALERATE
Molecular Structure:
Molecular Structure of 1118-27-0 (LINALYL ISOVALERATE)
Formula: C15H26 O2
Molecular Weight: 238.41
Synonyms: Butanoicacid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester (9CI); Isovaleric acid,1,5-dimethyl-1-vinyl-4-hexenyl ester (7CI,8CI); Isovaleric acid, linalyl ester(6CI); 1,6-Octadien-3-ol, 3,7-dimethyl-, isovalerate (8CI); Linalylisovalerate; Linalyl-3-methylbutanoate
Density: 0.885 g/mL at 25oC(lit.)
Boiling Point: 188oC(lit.)
Flash Point: 229 °F
Hazard Symbols:
Risk Codes: 36/37/38
Safety: A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
PSA: 26.30000
LogP: 4.26680
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Chemistry

Empirical Formula of Linalyl isovalerate (CAS NO.1118-27-0): C15H26O2
Molecular Weight: 238.3657 g/mol
Index of Refraction: 1.455
Density: 0.887 g/cm3
Flash Point: 75.8 °C
Enthalpy of Vaporization: 51.82 kJ/mol
Boiling Point: 279.5 °C at 760 mmHg
Vapour Pressure: 0.004 mmHg at 25 °C
Structure of Linalyl isovalerate (CAS NO.1118-27-0):
                      
IUPAC Name: 3,7-Dimethylocta-1,6-dien-3-yl 3-methylbutanoate
Canonical SMILES: CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C
InChI: InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3
InChIKey: WCDGWAIZRYMVOW-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

     FCTXAV    Food and Cosmetics Toxicology. 16 (1978),811.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

A skin irritant. When heated to decomposition Linalyl isovalerate (CAS NO.1118-27-0) emits acrid smoke and irritating fumes. See also ESTERS.

Specification

 Linalyl isovalerate , its cas register number is 1118-27-0. It also can be called 3,7-Dimethyl-1,6-octadien-3-yl isovalerate ; Linalyl 3-methylbutanoate ; and 1,5-Dimethyl-1-vinylhex-4-enyl isovalerate .