Heptanenitrile

C₇H₁₃NCAS 629-08-3111.19 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation91.1% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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 (Dicyclopropylmethyl)amine13375-29-6 Diallylmethylamine2424-01-3 Diethylpropargylamine4079-68-9 6,6-Dimethyl-3-azabicyclo[3.1.0]hexane boceprevir key intermediate943516-54-9

Elsewhere

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