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78-35-3

Basic Information
CAS No.: 78-35-3
Name: LINALYL ISOBUTYRATE
Article Data: 4
Molecular Structure:
Molecular Structure of 78-35-3 (LINALYL ISOBUTYRATE)
Formula: C14H24 O2
Molecular Weight: 224.343
Synonyms: Isobutyricacid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (7CI,8CI); Isobutyric acid, linalylester (6CI); Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester(9CI); 1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate (8CI); Linaloolisobutyrate; Linalyl isobutyrate; NSC 46145
EINECS: 201-108-2
Density: 0.89g/cm3
Boiling Point: 261.3oC at 760 mmHg
Flash Point: 73.3oC
Hazard Symbols: Xi
Safety: Combustible liquid. Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 26.30000
LogP: 3.87670
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Chemistry

IUPAC Name: 3,7-Dimethylocta-1,6-dien-3-yl 2-methylpropanoate
Synonyms: 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate ; 3,7-Dimethylocta-1,6-dien-3-yl 2-methylpropanoate ; Linalool, isobutyrate ; Propanoic acid, 2-methyl-,1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
CAS NO: 78-35-3
Molecular Formula of Linalyl isobutyrate (CAS NO.78-35-3) : C14H24O2
Molecular Weight of Linalyl isobutyrate (CAS NO.78-35-3) :224.34
Molecular Structure of Linalyl isobutyrate (CAS NO.78-35-3) :
EINECS: 201-108-2
Mol File: 78-35-3.mol
FEMA : 2640
Index of Refraction: 1.453
Surface Tension: 27.7 dyne/cm
Density: 0.89 g/cm3
Flash Point: 73.3 °C
Enthalpy of Vaporization: 49.9 kJ/mol
Boiling Point: 261.3 °C at 760 mmHg
Vapour Pressure: 0.0117 mmHg at 25°C
Appearance: colorless to pale yellow liquid.
Solubility: miscible in ethanol, ether and chloroform, insoluble in water.

Uses

GB 2760 - 1996 provides for the use of edible spices. Linalyl isobutyrate (CAS NO.78-35-3) is mainly for  flavor in the preparation of spike-like black currant, cherries and berries .

Production

Raw materials: Linalool-->Isobutyric anhydride 
 Linalyl isobutyrate (CAS NO.78-35-3) is derived by esterification of Isobutyl anhydride with Linalool .

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 15100mg/kg (15100mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 835, 1975.
rat LD50 oral > 36300mg/kg (36300mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Food and Cosmetics Toxicology. Vol

 

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Combustible liquid. Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.