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123-36-4

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Basic Information
CAS No.: 123-36-4
Name: Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester
Molecular Structure:
Molecular Structure of 123-36-4 (Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester)
Formula: C21H38 O3
Molecular Weight: 338.59
Synonyms: Octadecanoicacid, 9,10-epoxy-, allyl ester (6CI,7CI,8CI); Oxiraneoctanoic acid, 3-octyl-,2-propenyl ester (9CI); Allyl epoxystearate; NSC 83539
Density: 0.925g/cm3
Boiling Point: 420.7°Cat760mmHg
Flash Point: 160.5°C
Safety: Moderately toxic by ingestion. Mildly toxic by skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and fumes. See also ALLYL COMPOUNDS and ESTERS.
PSA: 38.83000
LogP: 5.96430
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Chemistry

Empirical Formula of Allyl-9,10-epoxystearate (CAS NO.123-36-4): C21H38O3
Molecular Weight: 338.5246 
Index of Refraction: 1.461
Density: 0.925 g/cm3
Flash Point: 160.5 °C
Enthalpy of Vaporization: 67.47 kJ/mol
Boiling Point: 420.7 °C at 760 mmHg
Vapour Pressure: 2.75E-07 mmHg at 25 °C
Structure of Allyl-9,10-epoxystearate (CAS NO.123-36-4):
                       
IUPAC Name: Prop-2-enyl 8-(3-octyloxiran-2-yl)octanoate
Canonical SMILES: CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC=C
InChI: InChI=1S/C21H38O3/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(22)23-18-4-2/h4,19-20H,2-3,5-18H2,1H3
InChIKey: KHPNSFFGLLOSHH-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 500 mg open MLD

     UCDS**    Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 3/5 ,1959.
2.    

orl-rat LD50:1198 mg/kg

     UCDS**    Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 2/5 ,1959.
3.    

skn-rbt LD50:15,900 mg/kg

     AIHAAP    American Industrial Hygiene Association Journal. 23 (1962),95.

Safety Profile

Moderately toxic by ingestion. Mildly toxic by skin contact. A skin irritant. When heated to decomposition Allyl-9,10-epoxystearate (CAS NO.123-36-4) emits acrid smoke and fumes. See also ALLYL COMPOUNDS and ESTERS.

Specification

 Allyl-9,10-epoxystearate , its cas register number is 123-36-4. It also can be called 9,10-Epoxystearic acid, allyl ester ; Octadecanoic acid, 9,10-epoxy-, allyl ester (8CI) ; and Stearic acid, 9,10-epoxy-, allyl ester .