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Substance Name: 3-Methylcyclohexanone
RN: 591-24-2
UNII: 255L4HTY2B
InChIKey: UJBOOUHRTQVGRU-UHFFFAOYSA-N

Molecular Formula

  • C7-H12-O

Molecular Weight

  • 112.171
 
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Names and Synonyms

Name of Substance

  • 3-Methylcyclohexanone

Synonyms

  • 2-07-00-00018 (Beilstein Handbook Reference)
  • 3-Methylcyclohexanone
  • AI3-05634
  • BRN 0969804
  • Cyclohexanone, 3-methyl-
  • EINECS 209-710-7
  • Methyl-3 cyclohexanone-1
  • Methyl-3 cyclohexanone-1 [French]
  • NSC 3709
  • UNII-255L4HTY2B

Systematic Names

  • 3-Methylcyclohexanone
  • Cyclohexanone, 3-methyl-

Registry Numbers

CAS Registry Number

  • 591-24-2

FDA UNII

  • 255L4HTY2B

Other Registry Number

  • 625-96-7

System Generated Number

  • 0000591242

Structure Descriptors

InChI

1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

InChIKey

UJBOOUHRTQVGRU-UHFFFAOYSA-N

Smiles

C1[C@@H](CCCC1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 310mg/kg (310mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

CARDIAC: CHANGE IN RATE
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 633, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 169.5 deg C   EXP
log P (octanol-water) 1.540 (none)   EST
Water Solubility 1500 mg/L 20 EXP
Vapor Pressure 1.5 mm Hg 25 EXP
Henry's Law Constant 2.18E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.71E-11 cm3/molecule-sec 25 EST

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