5-Methyl-1-hexyne

C₇H₁₂CAS 2203-80-796.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₂
Molar mass: 96.17 g/mol
Exact mass: 96.0939 Da
logP: 2.06Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

2203-80-7

SMILES

CC(C)CCC#C

InChIKey

HKNANEMUCJGPMS-UHFFFAOYSA-N

InChI

InChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3

Weigh it out

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

Names and synonyms

1 names

1-Hexyne, 5-methyl-

Work with 5-Methyl-1-hexyne

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methylpentanenitrile542-54-148 % similar 6-Methyl-2-heptyne51065-64-646 % similar 2,5-Dimethylhexane592-13-244 % similar 1,5-Hexadiyne628-16-044 % similar 2-Methylpentane107-83-543 % similar 1-Pentyne627-19-041 % similar 2,7-Dimethyloctane1072-16-840 % similar 1,6-Heptadiyne2396-63-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Heptyne1119-65-9 Methylenecyclohexane1192-37-6 Hept-3-yne2586-89-2 1,6-Heptadiene3070-53-9 4-Methylcyclohexene591-47-9 3-Methylcyclohexene591-48-0 Methylcyclohexene591-49-1 1-Heptyne628-71-7

Elsewhere

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