chempirical

4-Isobutylbenzoic acid

C11H14O2CAS 38861-88-0178.23 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
141–143 °C
logP
2.58Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
38861-88-0
SMILES
CC(C)Cc1ccc(C(=O)O)cc1
InChIKey
VUBBCFWWSKOHTH-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(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-(2-methylpropyl)-
  • 4-(2-Methylpropyl)benzoic acid
  • p-Isobutylbenzoic acid
  • p-(2-Methylpropyl)benzoic acid
  • NSC 168984

Work with 4-Isobutylbenzoic 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′-Isobutylacetophenone38861-78-861 % similar 4-Ethylbenzoic acid619-64-759 % similar 4-Propylbenzoic acid2438-05-358 % similar 4-(Hydroxymethyl)benzoic acid3006-96-056 % similar Terephthalic acid100-21-056 % similar 4-(Chloromethyl)benzoic acid1642-81-555 % similar 4-Isopropylbenzoic acid536-66-355 % similar 4-(Aminomethyl)benzoic acid56-91-755 % 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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