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Substance Name: 2-Propylhexanoic acid
RN: 3274-28-0
UNII: L5671E148V
InChIKey: HWXRWNDOEKHFTL-UHFFFAOYSA-N

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
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Names and Synonyms

Name of Substance

  • 2-Propylhexanoic acid

Synonyms

  • 2-Propyl-2-butylacetic acid
  • 2-Propylhexanoic acid
  • 4-02-00-01030 (Beilstein Handbook Reference)
  • 4-Octanecarboxylic acid
  • BRN 1754202
  • Propylbutylacetic acid
  • UNII-L5671E148V

Systematic Name

  • Hexanoic acid, 2-propyl-

Registry Numbers

CAS Registry Number

  • 3274-28-0

FDA UNII

  • L5671E148V

System Generated Number

  • 0003274280

Structure Descriptors

InChI

1S/C9H18O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

InChIKey

HWXRWNDOEKHFTL-UHFFFAOYSA-N

Smiles

C([C@@H](CCC)C(O)=O)CCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 680mg/kg (680mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Neuropharmacology. Vol. 24, Pg. 427, 1985.
mouse LD50 intravenous 380mg/kg (380mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Neuropharmacology. Vol. 24, Pg. 427, 1985.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.01 (none)   EXP
Water Solubility 465 mg/L 25 EST
Vapor Pressure 0.015 mm Hg 25 EST
Henry's Law Constant 3.98E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.59E-12 cm3/molecule-sec 25 EST

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