δ-Oxobenzenepentanoic acid

C11H12O3CAS 1501-05-9192.21 g/mol

Open in Covalent MOL file
OHOO
Carboxylic acidKetone

Properties

Molecular formula
C11H12O3
Molar mass
192.21 g/mol
Exact mass
192.0786 Da
Melting point
126.5–128 °C
logP
2.12Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
1501-05-9
SMILES
O=C(O)CCCC(=O)c1ccccc1
InChIKey
SHKWSBAVRQZYLE-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

Weigh it out

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

Names and synonyms

11 names
  • Benzenepentanoic acid, δ-oxo-
  • Butyric acid, 4-benzoyl-
  • 4-Benzoylbutyric acid
  • γ-Benzoylbutyric acid
  • 5-Oxo-5-phenylpentanoic acid
  • 5-Phenyl-5-oxopentanoic acid
  • 5-Oxo-5-phenylvaleric acid
  • 4-Benzoylbutanoic acid
  • 5-Phenyl-5-oxovaleric acid
  • NSC 10139
  • Delta-Oxobenzenepentanoic acid

Work with δ-Oxobenzenepentanoic 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

5-Benzoylvaleric acid4144-62-193 % similar ζ-Oxobenzeneheptanoic acid7472-43-790 % similar 3-Benzoylpropionic acid2051-95-879 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-068 % similar 4-Fluoro-δ-oxobenzenepentanoic acid149437-76-368 % similar Fenbufen36330-85-565 % similar Benzoylacetic acid614-20-065 % similar 4-Phenylbutyric acid1821-12-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dehydrozingerone1080-12-2 Helional1205-17-0 Ethyl 3-phenylglycidate121-39-1 (3-Methoxyphenyl)methyl 2-propenoate144261-46-1 Methyl 2-phenylacetoacetate16648-44-5 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid16728-01-1 5,6-Dimethoxy-1-indanone2107-69-9 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one22776-09-6

Elsewhere

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