Methyl 4-tert-butylbenzoate

C₁₂H₁₆O₂CAS 26537-19-9192.26 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled97% of notifiers
H302 Harmful if swallowed99.3% of notifiers
H312 Harmful in contact with skin99.3% of notifiers
H332 Harmful if inhaled99.3% of notifiers

Aggregated from 134 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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

Weigh it out

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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 Methyl 4-(trifluoromethyl)benzoate2967-66-066 % 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

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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