chempirical

Methyl 3,4-dimethylbenzoate

C10H12O2CAS 38404-42-1164.20 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C10H12O2
Molar mass
164.20 g/mol
Exact mass
164.0837 Da
logP
2.09Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
38404-42-1
SMILES
COC(=O)c1ccc(C)c(C)c1
InChIKey
PTSSKYUSCIALKU-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3

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Names and synonyms

1 names
  • Benzoic acid, 3,4-dimethyl-, methyl ester

Work with Methyl 3,4-dimethylbenzoate

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

4-Chloro-3-methylbenzoic acid methyl ester91367-05-472 % similar Methyl 3-bromo-4-methylbenzoate104901-43-170 % similar Methyl 4-amino-3-methylbenzoate18595-14-770 % similar Methyl 3-amino-4-methylbenzoate18595-18-170 % similar Methyl 3-methoxy-4-methylbenzoate3556-83-070 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-363 % similar Dimethyl terephthalate120-61-663 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-561 % similar

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

Same formula

4′-Hydroxybutyrophenone1009-11-6 Ethyl phenylacetate101-97-3 Methyl 3-phenylpropionate103-25-3 Phenethyl acetate103-45-7 Ethyl 3-methylbenzoate120-33-2 1-(4-Methoxyphenyl)-1-propanone121-97-1 Benzyl propionate122-63-4 4-Methoxyphenylacetone122-84-9

Elsewhere

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