chempirical

Para-tert-butylbenzoic acid

C11H14O2CAS 98-73-7178.23 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
164.5–165.5 °C
logP
2.68Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
98-73-7
SMILES
CC(C)(C)c1ccc(C(=O)O)cc1
InChIKey
KDVYCTOWXSLNNI-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

Weigh it out

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

Names and synonyms

10 names
  • Benzoic acid, 4-(1,1-dimethylethyl)-
  • Benzoic acid, p-tert-butyl-
  • 4-(1,1-Dimethylethyl)benzoic acid
  • 4-tert-Butylbenzoic acid
  • p-tert-Butylbenzoic acid
  • p-t-Butylbenzoic acid
  • p-tert-Butylphenylcarboxylic acid
  • NSC 4802
  • 4-t-Butylbenzoic acid
  • 4-Tertiary-butylbenzoic acid

Work with Para-tert-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

3,5-Bis(1,1-dimethylethyl)benzoic acid16225-26-666 % similar 5-tert-Butylisophthalic acid2359-09-366 % similar Terephthalic acid100-21-063 % similar 4-(Trifluoromethyl)benzoic acid455-24-360 % similar 4′-tert-Butylacetophenone943-27-157 % similar 2,2-Bis(4-carboxyphenyl)hexafluoropropane1171-47-756 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-256 % similar 4-tert-Butylbenzoyl chloride1710-98-155 % 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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