Methyl 2,4,6-trimethylbenzoate

C11H14O2CAS 2282-84-0178.23 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
logP
2.40Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
2282-84-0
SMILES
CC1=CC(=C(C(=C1)C)C(=O)OC)C
InChIKey
PXLABDTXHJPRRH-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3

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Names and synonyms

1 names
  • 2,4,6-Trimethylbenzoic acid methyl ester

Work with Methyl 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 2,4,6-trimethylbenzoate1754-55-861 % similar 2,2′,4,4′,6,6′-Hexamethylbenzophenone5623-45-055 % similar Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate41264-06-654 % similar Atraric acid4707-47-553 % similar 2′,4′,6′-Trimethylacetophenone1667-01-252 % similar 2′,4′,6′-Trimethylacetophenone51885-97-352 % similar Methyl 3,4-dimethylbenzoate38404-42-150 % similar 2,4,6-Trimethylbenzoic acid480-63-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl isobutyrate103-28-6 Benzyl butyrate103-37-7 4-(4-Methoxyphenyl)-2-butanone104-20-1 1-Phenylethyl propionate120-45-6 Isobutyl benzoate120-50-3 2-Phenethyl propionate122-70-3 3-Phenylpropyl acetate122-72-5 Butyl benzoate136-60-7

Elsewhere

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