chempirical

4-Butylbenzoic acid

C11H14O2CAS 20651-71-2178.23 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Melting point
100–113 °C
Boiling point
150–155 °C (at 0.4 Torr)
logP
2.73Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Identifiers

CAS number
20651-71-2
SMILES
CCCCc1ccc(C(=O)O)cc1
InChIKey
JFKUBRAOUZEZSL-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 4-butyl-
  • Benzoic acid, p-butyl-
  • p-Butylbenzoic acid
  • 4-n-Butylbenzoic acid
  • p-n-Butylbenzoic acid

Work with 4-Butylbenzoic 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

4-Pentylbenzoic acid26311-45-590 % similar 4-Hexylbenzoic acid21643-38-987 % similar 4-Octylbenzoic acid3575-31-387 % similar 4-Heptylbenzoic acid38350-87-787 % similar 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-481 % similar 4-Propylbenzoic acid2438-05-379 % similar 4′-Heptylbiphenyl-4-carboxylic acid58573-94-779 % similar 4-(4′-Hexylphenyl)benzoic acid59662-48-579 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzyl isobutyrate103-28-6 Benzyl butyrate103-37-7 4-(4-Methoxyphenyl)-2-butanone104-20-1 1-Phenylethyl propionate120-45-6 Isobutyl benzoate120-50-3 2-Phenethyl propionate122-70-3 3-Phenylpropyl acetate122-72-5 Butyl benzoate136-60-7

Elsewhere

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