5-Benzoylvaleric acid

C12H14O3CAS 4144-62-1206.24 g/mol

Open in Covalent MOL file
OHOO
Carboxylic acidKetone

Properties

Molecular formula
C12H14O3
Molar mass
206.24 g/mol
Exact mass
206.0943 Da
Melting point
77–78 °C
Boiling point
78 °C
logP
2.51Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
4144-62-1
SMILES
O=C(O)CCCCC(=O)c1ccccc1
InChIKey
AIEMSTCGCMIJTI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)

Weigh it out

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

Names and synonyms

7 names
  • Benzenehexanoic acid, ε-oxo-
  • Valeric acid, 5-benzoyl-
  • ε-Oxobenzenehexanoic acid
  • δ-Benzoylvaleric acid
  • 6-Oxo-6-phenylhexanoic acid
  • 5-Benzoylpentanoic acid
  • NSC 11351

Work with 5-Benzoylvaleric 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

ζ-Oxobenzeneheptanoic acid7472-43-796 % similar δ-Oxobenzenepentanoic acid1501-05-993 % similar 3-Benzoylpropionic acid2051-95-879 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-074 % similar Fenbufen36330-85-565 % similar Benzenepentanoic acid2270-20-465 % similar Benzoylacetic acid614-20-065 % similar 4-Fluoro-δ-oxobenzenepentanoic acid149437-76-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-2 Ethyl 4-(3-oxopropyl)benzoate151864-81-2 Ethyl methoxycinnamate24393-56-4 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-3 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-9 4-(p-Acetoxyphenyl)-2-butanone3572-06-3 Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-8 3-Benzyloxy-cyclobutanecarboxylic acid4958-02-5

Elsewhere

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