chempirical

Methyl 4-tert-butylbenzoate

C12H16O2CAS 26537-19-9192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Boiling point
110–112 °C (at 5 Torr)
logP
2.77Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
26537-19-9
SMILES
COC(=O)c1ccc(C(C)(C)C)cc1
InChIKey
UPIJOAFHOIWPLT-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

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

Names and synonyms

7 names
  • Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester
  • Benzoic acid, p-tert-butyl-, methyl ester
  • Methyl p-tert-butylbenzoate
  • Methyl 4-(1,1-dimethylethyl)benzoate
  • p-tert-Butylbenzoic acid methyl ester
  • 4-(1,1-Dimethylethyl)benzoic acid methyl ester
  • NSC 122690

Work with Methyl 4-tert-butylbenzoate

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

Dimethyl terephthalate120-61-669 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-562 % similar Ethyl 4-(1,1-dimethylethyl)benzoate5406-57-562 % similar Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-760 % similar Methyl P-toluate99-75-258 % similar Methyl benzoate93-58-357 % similar Methyl 4-chlorobenzoate1126-46-156 % similar Methyl anisate121-98-256 % 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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