chempirical

α-Oxobenzenebutanoic acid

C10H10O3CAS 710-11-2178.19 g/mol

Open in Covalent MOL file
OHOO
Carboxylic acidKetone

Properties

Molecular formula
C10H10O3
Molar mass
178.19 g/mol
Exact mass
178.0630 Da
Melting point
98 °C
logP
1.27Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Identifiers

CAS number
710-11-2
SMILES
O=C(O)C(=O)CCc1ccccc1
InChIKey
PPKAIMDMNWBOKN-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

Weigh it out

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

Names and synonyms

7 names
  • Benzenebutanoic acid, α-oxo-
  • Butyric acid, 2-oxo-4-phenyl-
  • Benzylpyruvic acid
  • 2-Oxo-4-phenylbutanoic acid
  • 2-Oxo-4-phenylbutyric acid
  • 4-Phenyl-2-oxobutyric acid
  • 4-Phenyl-2-oxobutanoic acid

Work with α-Oxobenzenebutanoic acid

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

2-Benzylacrylic acid5669-19-250 % similar Ethyl α-oxobenzenebutanoate64920-29-249 % similar Benzenepentanoic acid2270-20-448 % similar 8-Phenyloctanoic acid26547-51-347 % similar Benzenepentadecanoic acid40228-93-147 % similar Dihydrochalcone1083-30-347 % similar Benzylacetone2550-26-747 % similar Benzenepropanoyl chloride645-45-447 % similar

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

Same formula

trans-2-Methoxycinnamic acid1011-54-7 1-[4-(Acetyloxy)phenyl]ethanone13031-43-1 Ethyl benzoylformate1603-79-8 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8 1-[3-(Acetyloxy)phenyl]ethanone2454-35-5 3,4-Methylenedioxypropiophenone28281-49-4 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-1

Elsewhere

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