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Substance Name: Valeronitrile
RN: 110-59-8
UNII: X44H3R47D4
InChIKey: RFFFKMOABOFIDF-UHFFFAOYSA-N

Molecular Formula

  • C5-H9-N

Molecular Weight

  • 83.1331
 
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Names and Synonyms

Name of Substance

  • n-Valeronitrile
  • Valeronitrile

Synonyms

  • 1-Butyl cyanide
  • 1-Cyanobutane
  • 4-02-00-00875 (Beilstein Handbook Reference)
  • AI3-30052
  • BRN 1736706
  • Butyl cyanide
  • CCRIS 6114
  • EC 203-781-8
  • EINECS 203-781-8
  • n-Valeronitrile
  • UNII-X44H3R47D4
  • Valeronitrile

Systematic Names

  • Pentanenitrile
  • Valeronitrile

Registry Numbers

CAS Registry Number

  • 110-59-8

FDA UNII

  • X44H3R47D4

System Generated Number

  • 0000110598

Structure Descriptors

InChI

1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

InChIKey

RFFFKMOABOFIDF-UHFFFAOYSA-N

Smiles

C(CC#N)CC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 191mg/kg (191mg/kg)   Archives of Toxicology. Vol. 55, Pg. 47, 1984.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -9.62E+01 deg C   EXP
Boiling Point 141.3 deg C   EXP
log P (octanol-water) 1.12 (none)   EXP
Water Solubility 7750 mg/L 25 EST
Vapor Pressure 7.3 mm Hg 25 EXP
Henry's Law Constant 7.15E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.67E-12 cm3/molecule-sec 25 EST

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