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Substance Name: 3-Hexanol, 3-methyl-
RN: 597-96-6
InChIKey: KYWJZCSJMOILIZ-UHFFFAOYSA-N

Molecular Formula

  • C7-H16-O

Molecular Weight

  • 116.202
 
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Names and Synonyms

Synonyms

  • 2-Ethyl-2-pentanol
  • 3-Methyl-3-hexanol
  • 3-Methyl-hexanol-(3)
  • 3-Methyl-hexanol-(3) [German]
  • 4-01-00-01749 (Beilstein Handbook Reference)
  • BRN 1719032
  • EINECS 209-910-4
  • NSC 27229

Systematic Names

  • 3-Hexanol, 3-methyl-
  • 3-Methylhexan-3-ol

Registry Numbers

CAS Registry Number

  • 597-96-6

Other Registry Number

  • 111768-07-1

System Generated Number

  • 0000597966

Structure Descriptors

InChI

1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3

InChIKey

KYWJZCSJMOILIZ-UHFFFAOYSA-N

Smiles

C([C@@](CC)(C)O)CC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04237,
mouse LD50 oral 785mg/kg (785mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 477, 1954.
mouse LD50 subcutaneous 680mg/kg (680mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 143 deg C   EXP
log P (octanol-water) 2.200 (none)   EST
Water Solubility 1.19E+04 mg/L 25 EXP
Henry's Law Constant 2.34E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.01E-11 cm3/molecule-sec 25 EST

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