1-Bromo-6,6-dimethylhept-2-en-4-yne

C9H13BrCAS 126764-15-6201.11 g/mol

Open in Covalent MOL file
Br
AlkeneAlkyl halideAlkyne

Properties

Molecular formula
C9H13Br
Molar mass
201.11 g/mol
Exact mass
200.0201 Da
logP
2.99Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
126764-15-6
SMILES
CC(C)(C)C#CC=CCBr
InChIKey
OOLYZFSILFGXCC-UHFFFAOYSA-N
InChI
InChI=1S/C9H13Br/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3

Weigh it out

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

Names and synonyms

1 names
  • 1-Bromo-6,6-dimethyl-2-hepten-4-yne

Work with 1-Bromo-6,6-dimethylhept-2-en-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.

(2E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne78629-21-7Defined stereoisomer

Similar compounds

1-Hydroxy-6,6-dimethyl-2-heptene-4-yne114311-70-557 % similar 1-Chloro-6,6-dimethyl-2-hepten-4-yne126764-17-857 % similar 1-Chloro-6,6-dimethyl-2-hepten-4-yne287471-30-157 % similar (2E)-N,6,6-Trimethyl-2-hepten-4-yn-1-amine83554-69-253 % similar 1,4-Dibromo-2-butene6974-12-535 % similar trans-1,4-Dibromo-2-butene821-06-735 % similar 1-Bromo-2-butene4784-77-435 % similar Terbinafine91161-71-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook