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Substance Name: 3-Hexen-2-one, 5-methyl-
RN: 5166-53-0
InChIKey: IYMKNYVCXUEFJE-SNAWJCMRSA-N

Molecular Formula

  • C7-H12-O

Molecular Weight

  • 112.171
 
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Names and Synonyms

Synonyms

  • 2-Oxo-5-methylhex-3-ene
  • 3-01-00-03005 (Beilstein Handbook Reference)
  • 3-Hexen-2-one, 5-methyl-
  • 5-Methyl-3-hexen-2-one
  • AI3-22171
  • BRN 1720101
  • EINECS 225-950-5
  • FEMA No. 3409

Systematic Names

  • 3-Hexen-2-one, 5-methyl-
  • 5-Methylhex-3-en-2-one

Superlist Name

  • 5-Methyl-3-hexen-2-one

Registry Numbers

CAS Registry Number

  • 5166-53-0

System Generated Number

  • 0005166530

Structure Descriptors

InChI

1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+

InChIKey

IYMKNYVCXUEFJE-SNAWJCMRSA-N

Smiles

C(\C=C\C(C)=O)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 450uL/kg (0.45mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LCLo inhalation 500ppm/4H (500ppm)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LD50 oral 1680uL/kg (1.68mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.