chempirical

Ethyl 4-(1,1-dimethylethyl)benzoate

C13H18O2CAS 5406-57-5206.28 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H18O2
Molar mass
206.28 g/mol
Exact mass
206.1307 Da
Boiling point
120–120.5 °C (at 4 Torr)
logP
3.16Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
5406-57-5
SMILES
CCOC(=O)c1ccc(C(C)(C)C)cc1
InChIKey
LIQWHXBLFOERRD-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3

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Names and synonyms

6 names
  • Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester
  • Benzoic acid, p-tert-butyl-, ethyl ester
  • Ethyl 4-tert-butylbenzoate
  • Ethyl p-tert-butylbenzoate
  • NSC 7038
  • 4-t-Butylbenzoic acid ethyl ester

Work with Ethyl 4-(1,1-dimethylethyl)benzoate

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

Diethyl terephthalate636-09-972 % similar Ethyl 4-trifluoromethylbenzoate583-02-869 % similar Methyl 4-tert-butylbenzoate26537-19-962 % similar Ethyl 4-methylbenzoate94-08-662 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-862 % similar Ethyl benzoate93-89-061 % similar Ethylparaben120-47-860 % similar Ethyl 4-ethoxybenzoate23676-09-760 % similar

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

Same formula

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 1-(4-Hydroxyphenyl)-1-heptanone14392-72-4 Ibuprofen15687-27-1 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4

Elsewhere

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