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Substance Name: Methylheptenone
RN: 110-93-0
UNII: 448353S93V
InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H14-O

Molecular Weight

  • 126.1976
 
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Names and Synonyms

Name of Substance

  • Methylheptenone

Synonyms

  • 2-Methyl-2-hepten-6-one
  • 2-Methyl-6-oxo-2-heptene
  • 2-Oxo-6-methylhept-5-ene
  • 4-01-00-03493 (Beilstein Handbook Reference)
  • 6-Methyl-5-hepten-2-one
  • 6-Methyl-5-hepten-2-one (natural)
  • AI3-05639
  • BRN 1741705
  • EC 203-816-7
  • EINECS 203-816-7
  • FEMA No. 2707
  • NSC 15294
  • Sulcatone
  • UNII-448353S93V

Systematic Names

  • 5-Hepten-2-one, 6-methyl-
  • 6-Methylhept-5-en-2-one

Superlist Name

  • Methyl heptenone

Registry Numbers

CAS Registry Number

  • 110-93-0

FDA UNII

  • 448353S93V

Other Registry Number

  • 129085-68-3

System Generated Number

  • 0000110930

Structure Descriptors

InChI

1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

InChIKey

UHEPJGULSIKKTP-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2410mg/kg (2410mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(8), Pg. 52, 1988.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 859, 1975.
rat LD50 oral 3500mg/kg (3500mg/kg)   Medizin und Ernaehrung. Vol. 8, Pg. 244, 1967.
rat LD50 skin > 2gm/kg (2000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 859, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 173.5 deg C   EXP
log P (octanol-water) 2.060 (none)   EST
Atmospheric OH Rate Constant 1.57E-10 cm3/molecule-sec 23 EXP

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