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Substance Name: Heptanoic acid, 2-propyl-
RN: 31080-39-4
InChIKey: RXGPYPPCEXISOV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H20-O2

Molecular Weight

  • 172.266
 
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Names and Synonyms

Synonyms

  • 2-02-00-00313 (Beilstein Handbook Reference)
  • 2-Propylheptanic acid
  • 2-Propylheptansaeure
  • 2-Propylheptansaeure [German]
  • 4-Nonanecarboxylic acid
  • BRN 1758026

Systematic Name

  • Heptanoic acid, 2-propyl-

Registry Numbers

CAS Registry Number

  • 31080-39-4

System Generated Number

  • 0031080394

Structure Descriptors

InChI

1S/C10H20O2/c1-3-5-6-8-9(7-4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChIKey

RXGPYPPCEXISOV-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 86, 1953.
rat LDLo oral 2500mg/kg (2500mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 86, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.2 (none)   EXP
Water Solubility 276 mg/L 25 EST
Vapor Pressure 4.80E-03 mm Hg 25 EST
Henry's Law Constant 5.28E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.10E-11 cm3/molecule-sec 25 EST

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