chempirical

4-Phenyl-3-butyn-2-one

C10H8OCAS 1817-57-8144.17 g/mol

Open in Covalent MOL file
O
AlkyneKetone

Properties

Molecular formula
C10H8O
Molar mass
144.17 g/mol
Exact mass
144.0575 Da
Density
1.0257 g/mL (at 20 °C)
Melting point
4–4.5 °C
Boiling point
110–111 °C (at 5 Torr)
logP
1.63Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
1817-57-8
SMILES
CC(=O)C#Cc1ccccc1
InChIKey
UPEUQDJSUFHFQP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3

Weigh it out

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

Names and synonyms

7 names
  • 3-Butyn-2-one, 4-phenyl-
  • Acetylphenylacetylene
  • Methyl phenylethynyl ketone
  • Phenylethynyl methyl ketone
  • 1-Phenyl-1-butyn-3-one
  • 4-Phenyl-3-butyne-2-one
  • (3-Oxo-1-butynyl)benzene

Work with 4-Phenyl-3-butyn-2-one

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-(2-Phenylethynyl)phenyl]ethanone1942-31-050 % similar Ethyl phenylpropiolate2216-94-649 % similar 1,4-Bis(2-phenylethynyl)benzene1849-27-044 % similar Methylphenylacetylene673-32-543 % similar 1-Phenyl-1-butyne622-76-439 % similar 4-(Phenylethynyl)phthalic anhydride119389-05-837 % similar Acetophenone98-86-237 % similar 1-Pentyn-1-ylbenzene4250-81-136 % similar

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

Same formula

2-Naphthol135-19-3 1,4-Dihydro-1,4-epoxynaphthalene573-57-9 1-Naphthol90-15-3

Elsewhere

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