5-Benzoylvaleric acid

C₁₂H₁₄O₃CAS 4144-62-1206.24 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 6

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 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 8-Phenyloctanoic acid26547-51-363 % 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 (E)-4-methoxycinnamate24393-56-4 4-(P-Acetoxyphenyl)-2-butanone3572-06-3 Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-7 Ethyl α-acetylbenzeneacetate5413-05-8 Ethyl α-oxobenzenebutanoate64920-29-2 Ethyl methylphenylglycidate77-83-8

Elsewhere

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