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Substance Name: Isoamyl cyanide
RN: 542-54-1
UNII: J6BD44GTPJ
InChIKey: DUJMVKJJUANUMQ-UHFFFAOYSA-N

Molecular Formula

  • C6-H11-N

Molecular Weight

  • 97.1599
 
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Names and Synonyms

Name of Substance

  • Isoamyl cyanide

Synonyms

  • 4-02-00-00946 (Beilstein Handbook Reference)
  • 4-Methylpentanenitrile
  • 4-Methylvaleronitrile
  • BRN 1698246
  • EINECS 208-817-6
  • Isoamyl cyanide
  • Isoamylkyanid
  • Isoamylkyanid [Czech]
  • Isocapronitrile
  • Isopentyl cyanide
  • NSC 6109
  • UNII-J6BD44GTPJ

Systematic Names

  • 4-Methylpentanenitrile
  • Pentanenitrile, 4-methyl-
  • Valeronitrile, 4-methyl-

Registry Numbers

CAS Registry Number

  • 542-54-1

FDA UNII

  • J6BD44GTPJ

System Generated Number

  • 0000542541

Structure Descriptors

InChI

1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3

InChIKey

DUJMVKJJUANUMQ-UHFFFAOYSA-N

Smiles

C(C(C)C)CC#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 1600mg/kg (1600mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
mouse LD50 oral 488mg/kg (488mg/kg)   Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. Vol. 39, Pg. 423, 1984.
rabbit LDLo subcutaneous 89mg/kg (89mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: TREMOR
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.10E+01 deg C   EXP
Boiling Point 156.5 deg C   EXP
log P (octanol-water) 1.54 (none)   EXP
Water Solubility 3130 mg/L 25 EST
Vapor Pressure 3.690 mm Hg 25 EST
Henry's Law Constant 9.49E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.08E-12 cm3/molecule-sec 25 EST

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