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Substance Name: Heptanedinitrile
RN: 646-20-8
UNII: 3D5H23A27Q
InChIKey: LLEVMYXEJUDBTA-UHFFFAOYSA-N

Molecular Formula

  • C7-H10-N2

Molecular Weight

  • 122.17
 
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Names and Synonyms

Name of Substance

  • Heptanedinitrile

Synonyms

  • 1,5-Dicyanopentane
  • 4-02-00-02006 (Beilstein Handbook Reference)
  • AI3-28713
  • BRN 1742138
  • EINECS 211-469-8
  • NSC 5392
  • Pentamethylene dicyanide
  • Pimelic acid dinitrile
  • Pimelonitrile
  • UNII-3D5H23A27Q

Systematic Names

  • Heptanedinitrile
  • Pimelonitrile

Registry Numbers

CAS Registry Number

  • 646-20-8

FDA UNII

  • 3D5H23A27Q

System Generated Number

  • 0000646208

Structure Descriptors

InChI

1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2

InChIKey

LLEVMYXEJUDBTA-UHFFFAOYSA-N

Smiles

C(CCC#N)CCC#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 126mg/kg (126mg/kg)   Archives of Toxicology. Vol. 57, Pg. 88, 1985.
rat LDLo oral 500mg/kg (500mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -3.14E+01 deg C   EXP
log P (octanol-water) 0.05 (none)   EXP
Water Solubility 4.85E+04 mg/L 25 EST
Vapor Pressure 0.013 mm Hg 25 EST
Henry's Law Constant 3.94E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.13E-12 cm3/molecule-sec 25 EST

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