chempirical

Heptanenitrile

C7H13NCAS 629-08-3111.19 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C7H13N
Molar mass
111.19 g/mol
Exact mass
111.1048 Da
Melting point
−64 °C
Boiling point
183 °C
logP
2.48Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Identifiers

CAS number
629-08-3
SMILES
CCCCCCC#N
InChIKey
SDAXRHHPNYTELL-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

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Names and synonyms

6 names
  • Enanthonitrile
  • Heptanonitrile
  • Hexyl cyanide
  • 1-Cyanohexane
  • n-Heptanenitrile
  • NSC 2172

Work with Heptanenitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Octanenitrile124-12-9100 % similar Decanenitrile1975-78-6100 % similar Nonanenitrile2243-27-8100 % similar Undecanenitrile2244-07-7100 % similar Dodecanenitrile2437-25-4100 % similar Tridecanenitrile629-60-7100 % similar Octadecanenitrile638-65-3100 % similar Hexanenitrile628-73-994 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Quinuclidine100-76-5 2-Propyn-1-amine, N,N-diethyl-, radical ion(1+)125678-52-6 α-Cyclopropylcyclopropanemethanamine13375-29-6 Diallylmethylamine2424-01-3 Diethylpropargylamine4079-68-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook