chempirical

4-(1,1-Dimethylethyl)benzeneacetic acid

C12H16O2CAS 32857-63-9192.26 g/mol

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OOH
Carboxylic acid

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Melting point
79–80 °C
logP
2.61Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
32857-63-9
SMILES
CC(C)(C)c1ccc(CC(=O)O)cc1
InChIKey
RUAYXHSDAMWEDR-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

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Names and synonyms

8 names
  • Benzeneacetic acid, 4-(1,1-dimethylethyl)-
  • Acetic acid, (p-tert-butylphenyl)-
  • (p-tert-Butylphenyl)acetic acid
  • (4-tert-Butylphenyl)acetic acid
  • 4-tert-Butylbenzeneacetic acid
  • BTS 10335
  • 2-(4-tert-Butylphenyl)acetic acid
  • 4-tert-Butylphenylacetic acid

Work with 4-(1,1-Dimethylethyl)benzeneacetic 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

1,4-Benzenediacetic acid7325-46-467 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-864 % similar 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-563 % similar P-Tolylacetic acid622-47-959 % similar 4-Hydroxyphenylacetic acid156-38-756 % similar Methyl P-tert-butylphenylacetate3549-23-356 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-656 % similar Phenylacetic acid103-82-255 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

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