chempirical

3-Benzoylpropionic acid

C10H10O3CAS 2051-95-8178.19 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
117–119 °C
logP
1.73Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2051-95-8
SMILES
O=C(O)CCC(=O)c1ccccc1
InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c11-9(6-7-10(12)13)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

12 names
  • Benzenebutanoic acid, γ-oxo-
  • Propionic acid, 3-benzoyl-
  • γ-Oxobenzenebutanoic acid
  • β-Benzoylpropionic acid
  • Propanoic acid, 3-benzoyl-
  • 3-Benzoylpropanoic acid
  • 4-Oxo-4-phenylbutyric acid
  • 4-Oxo-4-phenylbutanoic acid
  • 4-Phenyl-4-oxobutanoic acid
  • NSC 2092
  • NSC 229040
  • NSC 51010

Reactions

Work with 3-Benzoylpropionic 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

Fenbufen36330-85-580 % similar δ-Oxobenzenepentanoic acid1501-05-979 % similar 5-Benzoylvaleric acid4144-62-179 % similar Ζ-Oxobenzeneheptanoic acid7472-43-777 % similar 1,4-Diphenyl-1,4-butanedione495-71-672 % similar Benzoylacetic acid614-20-069 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-866 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-766 % 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 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 Calone28940-11-6

Elsewhere

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