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Substance Name: Heptanoic acid
RN: 111-14-8
UNII: THE3YNP39D
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N

Molecular Formula

  • C7-H14-O2

Molecular Weight

  • 130.1856
 
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Names and Synonyms

Name of Substance

  • Heptanoic acid

Synonyms

  • 1-Hexanecarboxylic acid
  • 4-02-00-00958 (Beilstein Handbook Reference)
  • AI3-02073
  • Artec ultra conditioning teat dip
  • BRN 1744723
  • CCRIS 6042
  • EC 203-838-7
  • EINECS 203-838-7
  • Enanthic acid
  • Enanthylic acid
  • FEMA No. 3348
  • Heptanoic acid
  • Heptanoic acid (natural)
  • Heptoic acid
  • Heptylic acid
  • Hexacid C-7
  • HSDB 5546
  • n-Heptanoic acid
  • n-Heptoic acid
  • n-Heptylic acid
  • NSC 2192
  • Oenanthic acid
  • Oenanthylic acid
  • Teat dip solution
  • UNII-THE3YNP39D

Systematic Names

  • Heptanoic acid
  • n-Heptanoic acid

Superlist Names

  • Heptanoic acid
  • n-Heptanoic acid

Registry Numbers

CAS Registry Number

  • 111-14-8

FDA UNII

  • THE3YNP39D

System Generated Number

  • 0000111148

Structure Descriptors

InChI

1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey

MNWFXJYAOYHMED-UHFFFAOYSA-N

Smiles

C(CC(=O)O)CCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1200mg/kg (1200mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.
mouse LD50 oral 6400mg/kg (6400mg/kg)   Biochemical Journal. Vol. 34, Pg. 1196, 1940.
rat LD50 oral 7gm/kg (7000mg/kg)   Food & Drug Research Laboratories, Inc., Papers. Vol. 123, Pg. -, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.50E+00 deg C   EXP
Boiling Point 222.2 deg C   EXP
pKa Dissociation Constant 4.8 (none) 25 EXP
log P (octanol-water) 2.42 (none)   EXP
Water Solubility 2820 mg/L 25 EXP
Vapor Pressure 0.0107 mm Hg 25 EXP
Henry's Law Constant 6.50E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.94E-12 cm3/molecule-sec 25 EST

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