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Substance Name: 3-Methylcyclohexanol
RN: 591-23-1
InChIKey: HTSABYAWKQAHBT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H14-O

Molecular Weight

  • 114.187
 
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Names and Synonyms

Name of Substance

  • 3-Methylcyclohexanol

Synonyms

  • 3-06-00-00069 (Beilstein Handbook Reference)
  • 3-Methylcyclohexanol
  • AI3-01176
  • BRN 2036372
  • EINECS 209-709-1
  • m-Methylcyclohexanol
  • NSC 123022

Systematic Names

  • 3-Methylcyclohexanol, mixed isomers
  • Cyclohexanol, 3-methyl-
  • Cyclohexanol, m-methyl-

Registry Numbers

CAS Registry Number

  • 591-23-1

System Generated Number

  • 0000591231

Structure Descriptors

InChI

1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3

InChIKey

HTSABYAWKQAHBT-UHFFFAOYSA-N

Smiles

C1[C@@H](CCC[C@@H]1O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 1gm/kg (1000mg/kg)   Journal of Scientific and Industrial Research, Section C: Biological Sciences. Vol. 21, Pg. 342, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 163 deg C   EXP
log P (octanol-water) 2.050 (none)   EST
Water Solubility 5990 mg/L 25 EST
Henry's Law Constant 3.67E-06 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 1.92E-11 cm3/molecule-sec 25 EST

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