1-Chloro-6,6-dimethyl-2-hepten-4-yne

C9H13ClCAS 126764-17-8156.65 g/mol

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Cl
AlkeneAlkyl halideAlkyne

Properties

Molecular formula
C9H13Cl
Molar mass
156.65 g/mol
Exact mass
156.0706 Da
logP
2.83Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
126764-17-8
SMILES
CC(C)(C)C#CC=CCCl
InChIKey
ZIXABMZBMHDFEZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3

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Names and synonyms

2 names
  • 2-Hepten-4-yne, 1-chloro-6,6-dimethyl-
  • 1-Chloro-6,6-dimethyl-2-heptene-4-yne

Work with 1-Chloro-6,6-dimethyl-2-hepten-4-yne

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-Chloro-6,6-dimethyl-2-hepten-4-yne287471-30-1Defined stereoisomer

Similar compounds

1-Hydroxy-6,6-dimethyl-2-heptene-4-yne114311-70-557 % similar 1-Bromo-6,6-dimethylhept-2-en-4-yne126764-15-657 % similar (2E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne78629-21-757 % similar (2E)-N,6,6-Trimethyl-2-hepten-4-yn-1-amine83554-69-253 % similar 1,4-Dichlorobut-2-ene110-57-635 % similar cis-1,4-Dichloro-2-butene1476-11-535 % similar 1,4-Dichloro-2-butene764-41-035 % similar (2E)-1-Chloro-2-butene4894-61-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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