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35852-46-1

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Basic Information
CAS No.: 35852-46-1
Name: N-VALERIC ACID CIS-3-HEXEN-1-YL ESTER
Molecular Structure:
Molecular Structure of 35852-46-1 (N-VALERIC ACID CIS-3-HEXEN-1-YL ESTER)
Formula: C11H20O2
Molecular Weight: 184.15
Synonyms: Pentanoicacid, (3Z)-3-hexenyl ester (9CI);Z-3-Hexenyl valerate;cis-3-Hexenyl pentanoate;cis-Hex-3-en-1-yl pentanoate;
EINECS: 252-761-5
Density: 0.889 g/cm3
Melting Point: -58.7°C (estimate)
Boiling Point: 237.1 °C at 760 mmHg
Flash Point: 83.3 °C
Appearance: Colorless to light yellow liquid. Colourless liquid; fruity, ripe apple or pear-like aroma
Hazard Symbols: N
Risk Codes: 51/53
Safety: 61
PSA: 26.30000
LogP: 3.07610
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Chemistry

Molecular Formula: C11H20O2
Molar mass: 184.28 g/mol
EINECS: 252-761-5
Density: 0.889 g/cm3
Flash Point: 83.3 °C
Index of Refraction: 1.442
Boiling Point: 237.1 °C at 760 mmHg
Vapour Pressure: 0.0458 mmHg at 25°C
Structure of cis-3-Hexenyl valerate (35852-46-1):
              
XLogP3-AA: 3.3
H-Bond Donor: 0
H-Bond Acceptor: 2
IUPAC Name of cis-3-Hexenyl valerate (35852-46-1): [(E)-hex-3-enyl] pentanoate
Canonical SMILES: CCCCC(=O)OCCC=CCC
Isomeric SMILES: CCCCC(=O)OCC/C=C/CC
InChI: InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,
1-2H3/b7-5+ 
InChIKey: XPFTVTFOOTVHIA-FNORWQNLSA-N

Toxicity Data With Reference

1.    

orl-rat LDLo:5 g/kg

     FCTOD7    Food and Chemical Toxicology. 30 (1992),47S.
2.    

skn-rbt LDLo:5 g/kg

     FCTOD7    Food and Chemical Toxicology. 30 (1992),47S.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

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

Specification

 cis-3-Hexenyl valerate (35852-46-1) also can be called (Z)-3-Hexen-1-ol, pentanoate ; (E)-Hex-3-enyl valerate ; Neopentyl ethylphosphonofluoridoate ; cis-3-Hexenyl pentanoate ; (E)-3-Hexen-1-ol, pentanoate ; (Z)-Hex-3-enyl valerate ; (Z)-3-Hexenyl valerate .