Allyl-3-5-5-trimethylhexanoate: 0 Products found
Name
Allyl-3-5-5-trimethylhexanoate
EINECS
CAS No.
71500-21-5
Density
Solubility
Melting Point
Formula
C12H22O2
Boiling Point
Molecular Weight
198.34
Flash Point
Transport Information
Appearance
Safety
Moderately toxic by ingestion. A severe skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms

History

Formaldehyde was first reported by the Russian chemist Aleksandr Butlerov (1828-1886), but it was conclusively identified by August Wilhelm von Hofmann.

Chemistry

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

Toxicity

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.

Safety

Moderately toxic by ingestion. A severe skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.

Others

 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 .