The Molecular Structure of Allyl 3,5,5-trimethylhexanoate (CAS NO.71500-21-5):
Molecular Formula: C12H22O2
Molecular Weight: 198.301880 g/mol
IUPAC: prop-2-enyl 3,5,5-trimethylhexanoate
Classification: Skin / Eye Irritant
Nominal Mass: 198 Da
Average Mass: 198.3019 Da
Monoisotopic Mass: 198.16198 Da
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.16
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 5.5): 859.76
ACD/BCF (pH 7.4): 859.76
ACD/KOC (pH 5.5): 4385.59
ACD/KOC (pH 7.4): 4385.59
Polar Surface Area: 26.3Å2
Index of Refraction: 1.436
Molar Refractivity: 59.06 cm3
Molar Volume: 225.6 cm3
Surface Tension: 27.3 dyne/cm
Density: 0.878 g/cm3
Flash Point: 94.5 °C
Enthalpy of Vaporization: 47.53 kJ/mol
Boiling Point: 238.4 °C at 760 mmHg
Vapour Pressure: 0.0424 mmHg at 25°C
InChI:InChI=1/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
Smiles:C([C@@H](CC(C)(C)C)C)C(OCC=C)=O
1. | skn-rbt 500 mg/24H SEV | FCTOD7 Food and Chemical Toxicology. 20 (1982),639. | ||
2. | orl-rat LD50:1400 mg/kg | FCTOD7 Food and Chemical Toxicology. 20 (1982),639. |
Moderately toxic by ingestion. A severe skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Allyl 3,5,5-trimethylhexanoate (CAS NO.71500-21-5) is also called as 2-Propenyl 3,5,5-trimethylhexanoate ; 3,5,5-Trimethylhexanoic acid allyl ester ; Allyl trimethylhexanoate ; BRN 2079208 ; Hexanoic acid, 3,5,5-trimethyl-, allyl ester .
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View