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Substance Name: 3-Pentanol, 3-ethyl-
RN: 597-49-9
InChIKey: XKIRHOWVQWCYBT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H16-O

Molecular Weight

  • 116.202
 
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Names and Synonyms

Synonyms

  • 3-Aethyl-pentanol-(3)
  • 3-Aethyl-pentanol-(3) [German]
  • 3-Ethyl-3-pentanol
  • 4-01-00-01750 (Beilstein Handbook Reference)
  • AI3-30048
  • BRN 1731643
  • EINECS 209-902-0
  • NSC 25500
  • Triethylcarbinol
  • Triethylmethanol

Systematic Names

  • 3-Ethylpentan-3-ol
  • 3-Pentanol, 3-ethyl-

Registry Numbers

CAS Registry Number

  • 597-49-9

System Generated Number

  • 0000597499

Structure Descriptors

InChI

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

InChIKey

XKIRHOWVQWCYBT-UHFFFAOYSA-N

Smiles

C(CC)(CC)(CC)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 700mg/kg (700mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.25E+01 deg C   EXP
Boiling Point 142 deg C   EXP
log P (octanol-water) 2.200 (none)   EST
Water Solubility 1.68E+04 mg/L 25 EXP
Vapor Pressure 2.150 mm Hg 25 EST
Henry's Law Constant 2.34E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.13E-11 cm3/molecule-sec 25 EST

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