1-Hexyn-1-ylbenzene

C12H14CAS 1129-65-3158.24 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C12H14
Molar mass
158.24 g/mol
Exact mass
158.1096 Da
Density
0.899 g/mL (at 17 °C)
Boiling point
119–121 °C (at 18 Torr)
logP
3.23Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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
1129-65-3
SMILES
CCCCC#Cc1ccccc1
InChIKey
VBRLZTLFLNZEPZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • Benzene, 1-hexyn-1-yl-
  • 1-Hexyne, 1-phenyl-
  • Benzene, 1-hexynyl-
  • 1-Phenyl-1-hexyne
  • 1-Butyl-2-phenylacetylene
  • Butylphenylacetylene
  • (1-Hexyn-1-yl)benzene
  • Hex-1-ynylbenzene

Work with 1-Hexyn-1-ylbenzene

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

1-Heptyn-1-ylbenzene14374-45-988 % similar 1-Phenyl-1-octyne16967-02-585 % similar 1-Pentyn-1-ylbenzene4250-81-177 % similar 4-Hex-1-ynylbenzaldehyde175203-90-459 % similar 1-Phenyl-1-butyne622-76-457 % similar 5-Decyne1942-46-748 % similar 3-Phenyl-2-propyn-1-ol1504-58-147 % similar 1-Phenyl-3-chloro-1-propyne3355-31-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Phenylcyclohexene31017-40-0 1,3-Diisopropenylbenzene3748-13-8 1-Phenylcyclohexene771-98-2 4-tert-Butylphenylacetylene772-38-3 1-Butyl-4-eth-1-ynylbenzene79887-09-5 Styrene-butadiene9003-55-8

Elsewhere

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