1-Butyl-4-eth-1-ynylbenzene

C₁₂H₁₄CAS 79887-09-5158.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₄
Molar mass: 158.24 g/mol
Exact mass: 158.1096 Da
logP: 3.01Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 3

Hazards

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

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

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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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