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57859-47-9

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Basic Information
CAS No.: 57859-47-9
Name: hex-3-enyl isobutyrate
Molecular Structure:
Molecular Structure of 57859-47-9 (hex-3-enyl isobutyrate)
Formula: C10H18 O2
Molecular Weight: 170.28
Synonyms: Propanoicacid, 2-methyl-, 3-hexenyl ester (9CI); 3-Hexenyl isobutanoate; 3-Hexenylisobutyrate
Density: 0.891g/cm3
Melting Point: -89.9°C (estimate)
Boiling Point: 211.5°C at 760 mmHg
Flash Point: 75°C
Safety: Low toxicity by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 26.30000
LogP: 2.54190
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    Propanoic acid,2-methyl-, 3-hexen-1-yl ester

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Chemistry

Product Name: 3-Hexenyl isobutyrate (CAS NO.57859-47-9)


IUPAC: [(Z)-hex-3-enyl] 2-methylpropanoate
Molecular Formula: C10H18O2
Molecular Weight: 170.24872g/mol
Mol File: 57859-47-9.mol
EINECS: 260-993-3
Boiling point: 211.5 °C at 760 mmHg
Flash Point: 75 °C
Density: 0.891 g/cm3
Surface Tension: 27.9 dyne/cm
Enthalpy of Vaporization: 44.78 kJ/mol
Vapour Pressure: 0.182 mmHg at 25°C
XLogP3-AA: 2.9
H-Bond Donor: 0
H-Bond Acceptor: 2

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 25gm/kg (25000mg/kg)   Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
rat LD50 oral > 25gm/kg (25000mg/kg)   Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

Safety Profile

Low toxicity by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 3-Hexenyl isobutyrate ,its CAS NO. is 57859-47-9, the synonyms are 3-02-00-00651 (Beilstein Handbook Reference) ; 3-Hexenyl 2-methypropanoate ; 3-Hexenyl isobutanoate ; BRN 1759547 ; Hex-3-enyl isobutyrate ; Propanoic acid, 2-methyl-, 3-hexenyl ester .