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Substance Name: Piperonyl acetone
RN: 3160-37-0
UNII: T43BYJ64EG
InChIKey: XIYPXOFSURQTTJ-NSCUHMNNSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H10-O3

Molecular Weight

  • 190.197
 
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Names and Synonyms

Name of Substance

  • Piperonyl acetone
  • Piperonylidene acetone

Synonyms

  • 2-Butanone, 4-(3,4-(methylenedioxy)phenyl)-
  • 3,4-(Methylenedioxy)benzalacetone
  • 3,4-Methylenedioxybenzyl acetone
  • 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-
  • 3-Buten-2-one, 4-(3,4-(methylenedioxy)phenyl)-
  • 4-(1,3-Benzodioxol-5-yl)-3-buten-2-one
  • 4-(3,4-(Methylenedioxy)phenyl)-2-butanone
  • 4-(3,4-(Methylenedioxy)phenyl)-3-buten-2-one
  • Acetone, piperonylidene-
  • AI3-20860
  • CCRIS 6270
  • EINECS 221-608-4
  • Heliotropyl acetone
  • HSDB 1300
  • NSC 217304
  • NSC 407384
  • Piperonalacetone
  • Piperonyl acetone
  • Piperonylidene acetone
  • Piperonylideneacetone
  • UNII-T43BYJ64EG

Systematic Names

  • 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-
  • 3-Buten-2-one, 4-(3,4-(methylenedioxy)phenyl)- (6CI,7CI,8CI)
  • 4-(3,4-Methylenedioxyphenyl)but-3-en-2-one
  • Piperonyl acetone

Registry Numbers

CAS Registry Number

  • 3160-37-0

FDA UNII

  • T43BYJ64EG

System Generated Number

  • 0003160370

Structure Descriptors

InChI

1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+

InChIKey

XIYPXOFSURQTTJ-NSCUHMNNSA-N

Smiles

c12c(ccc(c1)\C=C\C(C)=O)OCO2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2gm/kg (2000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 41, 1978.
rat LD50 oral 4gm/kg (4000mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 847, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 111 deg C   EXP
log P (octanol-water) 2.100 (none)   EST
Water Solubility 790 mg/L 25 EST
Vapor Pressure 5.95E-04 mm Hg 25 EST
Henry's Law Constant 1.36E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.05E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.