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Substance Name: 4-Methyl-1-pentanol
RN: 626-89-1
UNII: X796XFP7D4
InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N

Molecular Formula

  • C6-H14-O

Molecular Weight

  • 102.176
 
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Names and Synonyms

Name of Substance

  • 4-Methyl-1-pentanol

Synonyms

  • 2-Methyl-5-pentanol
  • 4-01-00-01721 (Beilstein Handbook Reference)
  • 4-Methyl-1-pentanol
  • 4-Methylpentanol
  • AI3-38564
  • BRN 1731303
  • EINECS 210-969-3
  • iso-Hexanol
  • Isohexanol
  • NSC 91492
  • UNII-X796XFP7D4

Systematic Names

  • 1-Pentanol, 4-methyl- (9CI)
  • 4-Methylpentan-1-ol
  • Isohexyl alcohol

Registry Numbers

CAS Registry Number

  • 626-89-1

FDA UNII

  • X796XFP7D4

System Generated Number

  • 0000626891

Structure Descriptors

InChI

1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3

InChIKey

PCWGTDULNUVNBN-UHFFFAOYSA-N

Smiles

C(C(C)C)CCO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 170mg/kg (170mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 151.9 deg C   EXP
log P (octanol-water) 1.750 (none)   EST
Water Solubility 7600 mg/L 25 EXP
Vapor Pressure 1.700 mm Hg 25 EST
Henry's Law Constant 1.76E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.71E-12 cm3/molecule-sec 25 EST

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