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Substance Name: Cyclohexanecarboxylic acid
RN: 98-89-5
UNII: H9VKD9VL18
InChIKey: NZNMSOFKMUBTKW-UHFFFAOYSA-N

Molecular Formula

  • C7-H12-O2

Molecular Weight

  • 128.1698
 
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Names and Synonyms

Name of Substance

  • Cyclohexanecarboxylic acid

Synonyms

  • 4-09-00-00016 (Beilstein Handbook Reference)
  • AI3-01854
  • Benzoic acid, hexahydro-
  • BRN 0970529
  • Carboxycyclohexane
  • Cyclohexancarbonsaeure
  • Cyclohexanecarboxylic acid
  • Cyclohexanoic acid
  • Cyclohexylcarboxylic acid
  • Cyclohexylformic acid
  • Cyclohexylmethanoic acid
  • EC 202-711-3
  • EINECS 202-711-3
  • EPA Pesticide Chemical Code 112603
  • FEMA No. 3531
  • Hexahydrobenzoic acid
  • NSC 452
  • UNII-H9VKD9VL18

Systematic Name

  • Cyclohexanecarboxylic acid

Superlist Name

  • Cyclohexanecarboxylic acid

Registry Numbers

CAS Registry Number

  • 98-89-5

FDA UNII

  • H9VKD9VL18

Related Registry Numbers

  • 136-01-6 (hydrochloride salt)
  • 25666-60-8 (potassium salt)
  • 50825-29-1 (lead salt)
  • 7549-42-0 (calcium salt)

System Generated Number

  • 0000098895

Structure Descriptors

InChI

InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

InChIKey

NZNMSOFKMUBTKW-UHFFFAOYSA-N

Smiles

OC(=O)C1CCCCC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3265mg/kg (3265mg/kg)   Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 31.5 deg C   EXP
Boiling Point 232.5 deg C   EXP
pKa Dissociation Constant 4.9 (none)   EXP
log P (octanol-water) 1.96 (none)   EXP
Water Solubility 4600 mg/L 25 EXP
Vapor Pressure 0.039 mm Hg 25 EST
Henry's Law Constant 9.96E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.79E-12 cm3/molecule-sec 25 EST

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