4-(4-Butylphenyl)-4-oxobutanoic acid

C14H18O3CAS 72271-71-7234.29 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C14H18O3
Molar mass
234.29 g/mol
Exact mass
234.1256 Da
logP
3.08Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
72271-71-7
SMILES
CCCCC1=CC=C(C=C1)C(=O)CCC(=O)O
InChIKey
CQXSYJVVDLNUAJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O3/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17/h5-8H,2-4,9-10H2,1H3,(H,16,17)

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Names and synonyms

1 names
  • 4-(4-N-Butylphenyl)-4-oxobutyric acid

Work with 4-(4-Butylphenyl)-4-oxobutanoic 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

3-(4-Ethylbenzoyl)propionic acid49594-75-470 % similar 3-Benzoylpropionic acid2051-95-861 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-961 % similar Fenbufen36330-85-559 % similar 4-Butylbenzoic acid20651-71-258 % similar 4-(4-Ethoxyphenyl)-4-oxobutanoic acid53623-37-357 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-856 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-6 (+-)-Cyclohexylphenylglycolic acid4335-77-7 Stiripentol49763-96-4 Ethyl (4-tert-butylphenyl)(oxo)acetate80120-36-1

Elsewhere

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