1-Butyl-4-eth-1-ynylbenzene

C12H14CAS 79887-09-5158.24 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C12H14
Molar mass
158.24 g/mol
Exact mass
158.1096 Da
logP
3.01Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
79887-09-5
SMILES
CCCCC1=CC=C(C=C1)C#C
InChIKey
ZVWWYEHVIRMJIE-UHFFFAOYSA-N
InChI
InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3

Weigh it out

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Names and synonyms

1 names
  • 1-Butyl-4-ethynylbenzene

Work with 1-Butyl-4-eth-1-ynylbenzene

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-Pentylphenylacetylene79887-10-888 % similar 1-Eth-1-ynyl-4-hexylbenzene79887-11-985 % similar 1-Ethynyl-4-propylbenzene62452-73-777 % similar 4-Butylbenzonitrile20651-73-462 % similar 1-Ethyl-4-ethynylbenzene40307-11-761 % similar 4′-Butyl-4-cyanobiphenyl52709-83-856 % similar 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-456 % similar 1-Ethynyl-4-(hexyloxy)benzene79887-17-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Hexyn-1-ylbenzene1129-65-3 1-Phenylcyclohexene31017-40-0 1,3-Diisopropenylbenzene3748-13-8 1-Phenylcyclohexene771-98-2 4-tert-Butylphenylacetylene772-38-3 Styrene-butadiene9003-55-8

Elsewhere

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