Methyl m-toluate

C9H10O2CAS 99-36-5150.18 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H10O2
Molar mass
150.18 g/mol
Exact mass
150.0681 Da
Density
1.0473 g/mL (at 40 °C)
Boiling point
221 °C
logP
1.78Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 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
99-36-5
SMILES
COC(=O)c1cccc(C)c1
InChIKey
CPXCDEMFNPKOEF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Benzoic acid, 3-methyl-, methyl ester
  • m-Toluic acid, methyl ester
  • Methyl 3-methylbenzoate
  • Methyl m-methylbenzoate
  • Methyl 3-toluate
  • NSC 20004
  • NSC 69227
  • 3-Methylbenzoic acid methyl ester
  • Methyl 2-methyl-4-benzoate

Work with Methyl m-toluate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl isophthalate1459-93-475 % similar Methyl benzoate93-58-366 % similar m-Chlorobenzoic acid methyl ester2905-65-964 % similar Methyl m-fluorobenzoate455-68-564 % similar Methyl 3-bromobenzoate618-89-364 % similar Ethyl 3-methylbenzoate120-33-263 % similar Methyl 3-hydroxybenzoate19438-10-962 % similar Methyl 3-aminobenzoate4518-10-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetanisole100-06-1 4-Ethoxybenzaldehyde10031-82-0 Methyl phenylacetate101-41-7 (2,3-Dihydro-1-benzofuran-5-yl)methanol103262-35-7 2-Phenylethyl formate104-62-1 Hydroxychavicol1126-61-0 3-Methylphenyl acetate122-46-3 Phenyl glycidyl ether122-60-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook