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Basic Information
CAS No.: 12261-99-3
Name: 2-(1,3-benzodioxol-5-ylmethyl)cyclohexanone
Molecular Structure:
Molecular Structure of 12261-99-3 (2-(1,3-benzodioxol-5-ylmethyl)cyclohexanone)
Formula: C14H16 O3
Molecular Weight: 232.30
Synonyms: Cyclohexanone,piperonyl- (8CI); Piperonyl cyclohexanone
Density: 1.207g/cm3
Boiling Point: 367.9°Cat760mmHg
Flash Point: 167.7°C
Safety: A poison by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
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Chemistry

IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-one 
Empirical Formula: C14H16O3
Molecular Weight: 232.275g/mol
Index of Refraction: 1.569
Molar Refractivity: 63.12 cm3
Molar Volume: 192.4 cm3
Polarizability: 25.02×10-24cm3
Surface Tension: 47.5 dyne/cm
Density: 1.207 g/cm3
Flash Point: 167.7 °C
Enthalpy of Vaporization: 61.45 kJ/mol
Boiling Point: 367.9 °C at 760 mmHg
Vapour Pressure: 1.32E-05 mmHg at 25°C
Canonical SMILES: C1CCC(=O)C(C1)CC2=CC3=C(C=C2)OCO3
InChI: InChI=1S/C14H16O3/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-6,8,11H,1-4,7,9H2
InChIKey: OSKIADHYNKFIHB-UHFFFAOYSA-N
Structure of Piperonyl cyclohexanone (CAS NO.12261-99-3):

Toxicity Data With Reference

1.    

orl-rat LD50:6900 µL/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26.
2.    

orl-mus LD50:5100 µL/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26.

Safety Profile

A poison by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

  Piperonyl cyclohexanone , its cas register number is 12261-99-3. It also can be called Cyclohexanone, piperonyl- ; 
 CID202582 ; LS-57356 . When heated to decomposition it emits acrid smoke and irritating vapors.