Methyl 3,4-dimethylbenzoate

C₁₀H₁₂O₂CAS 38404-42-1164.20 g/mol

Open in Covalent MOL file

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

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Methyl 4-iodo-3-methylbenzoate5471-81-872 % similar Methyl 3-iodo-4-methylbenzoate90347-66-372 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-472 % similar Methyl 3-bromo-4-methylbenzoate104901-43-170 % similar Methyl 4-bromo-3-methylbenzoate148547-19-770 % 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

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

PubChem CAS Common Chemistry NIST WebBook