4-tert-Butylphenylacetylene

C₁₂H₁₄CAS 772-38-3158.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₄
Molar mass: 158.24 g/mol
Exact mass: 158.1096 Da
logP: 2.97Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H400 Very toxic to aquatic life93.6% of notifiers
H410 Very toxic to aquatic life with long lasting effects95.7% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

772-38-3

SMILES

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

InChIKey

ZSYQVVKVKBVHIL-UHFFFAOYSA-N

InChI

InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3

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Names and synonyms

1 names

4-(tert-Butyl)phenylacetylene

Work with 4-tert-Butylphenylacetylene

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

1,4-Di-tert-butylbenzene1012-72-257 % similar 1,4-Diethynylbenzene935-14-857 % similar 4-(1,1-Dimethylethyl)benzonitrile4210-32-656 % similar 4'-Trifluoromethylphenyl acetylene705-31-756 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-850 % similar 4-Methylphenylacetylene766-97-250 % similar 4-tert-Butyltoluene98-51-146 % similar 4-Ethynyl-N,N-dimethylaniline17573-94-345 % 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 1-Butyl-4-eth-1-ynylbenzene79887-09-5 Styrene-butadiene9003-55-8

Elsewhere

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