chempirical

Ethyl 2,4,6-trimethylbenzoate

C12H16O2CAS 1754-55-8192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Boiling point
140–150 °C (at 35 Torr)
logP
2.79Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
1754-55-8
SMILES
CCOC(=O)c1c(C)cc(C)cc1C
InChIKey
ZXTXIZPSMQCYBN-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3

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Names and synonyms

3 names
  • Benzoic acid, 2,4,6-trimethyl-, ethyl ester
  • Ethyl mesitoate
  • NSC 229348

Work with Ethyl 2,4,6-trimethylbenzoate

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

Ethyl orsellinate2524-37-059 % similar Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate3385-34-057 % similar Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-155 % similar Ethyl 4-methylbenzoate94-08-654 % similar Ethyl 3-methylbenzoate120-33-253 % similar Ethyl 4-methyl-1H-pyrrole-2-carboxylate40611-85-653 % similar Ethyl 2-hydroxy-6-methylbenzoate6555-40-453 % similar Ethyl 2-methylbenzoate87-24-151 % 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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