chempirical

1,1-Dimethylethyl 4-methylbenzoate

C12H16O2CAS 13756-42-8192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
logP
2.95Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
13756-42-8
SMILES
Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIKey
GRUSXPIAJWRLRQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h5-8H,1-4H3

Weigh it out

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

Names and synonyms

6 names
  • Benzoic acid, 4-methyl-, 1,1-dimethylethyl ester
  • p-Toluic acid, tert-butyl ester
  • tert-Butyl p-toluate
  • tert-Butyl p-methylbenzoate
  • tert-Butyl 4-methylbenzoate
  • 4-Methylbenzoic acid tert-butyl ester

Reactions

Work with 1,1-Dimethylethyl 4-methylbenzoate

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

tert-Butyl 4-iodobenzoate120363-13-566 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-366 % similar tert-Butyl 4-(bromomethyl)benzoate108052-76-260 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-060 % similar Methyl P-toluate99-75-258 % similar tert-Butyl 4'-methylbiphenyl-2-carboxylate114772-36-058 % similar 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-857 % similar Ethyl 4-methylbenzoate94-08-653 % 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 Dimethylbenzylcarbinyl acetate151-05-3 1-Ethenyl-4-(1-ethoxyethoxy)benzene157057-20-0

Elsewhere

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