4-Methylpentanenitrile

C₆H₁₁NCAS 542-54-197.16 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₆H₁₁N
Molar mass: 97.16 g/mol
Exact mass: 97.0891 Da
Density: 0.8009 g/mL (at 20 °C)
Melting point: −51 °C
Boiling point: 156.5 °C
logP: 1.95Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

542-54-1

SMILES

CC(C)CCC#N

InChIKey

DUJMVKJJUANUMQ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

11 names

Pentanenitrile, 4-methyl-
Valeronitrile, 4-methyl-
Isoamyl cyanide
Isocapronitrile
4-Methylvaleronitrile
4-Methylpentanonitrile
Isohexanonitrile
Isopentyl cyanide
NSC 6109
Isopentylnitrile
4-Methylpentenenitrile

Work with 4-Methylpentanenitrile

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

2-Methylglutaronitrile4553-62-254 % similar Isovaleronitrile625-28-552 % similar 4,4-Dimethoxybutanenitrile14618-78-148 % similar 5-Methyl-1-hexyne2203-80-748 % similar 6-Methyl-2-heptyne51065-64-646 % similar Succinonitrile110-61-244 % similar 2,5-Dimethylhexane592-13-244 % similar 2-Methylpentane107-83-543 % similar

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

Same formula

Diallylamine124-02-7 Hexanenitrile628-73-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook