1-Eth-1-ynyl-4-hexylbenzene

C₁₄H₁₈CAS 79887-11-9186.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₄H₁₈
Molar mass: 186.30 g/mol
Exact mass: 186.1409 Da
logP: 3.79Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 5

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

79887-11-9

SMILES

CCCCCCC1=CC=C(C=C1)C#C

InChIKey

NFPDFDTYANKKIU-UHFFFAOYSA-N

InChI

InChI=1S/C14H18/c1-3-5-6-7-8-14-11-9-13(4-2)10-12-14/h2,9-12H,3,5-8H2,1H3

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Names and synonyms

1 names

1-Ethynyl-4-hexylbenzene

Work with 1-Eth-1-ynyl-4-hexylbenzene

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-Pentylphenylacetylene79887-10-896 % similar 1-Butyl-4-eth-1-ynylbenzene79887-09-585 % similar 1-Ethynyl-4-propylbenzene62452-73-771 % similar 1-Ethynyl-4-(hexyloxy)benzene79887-17-560 % similar 6CB41122-70-759 % similar 4′-Heptyl-4-cyanobiphenyl41122-71-859 % similar 8CB52709-84-959 % similar 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Phenyl-1-octyne16967-02-5 1,2,3,4,5,6,7,8-Octahydrophenanthrene5325-97-3

Elsewhere

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