Methyl p-toluate

C9H10O2CAS 99-75-2150.18 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
1.058 g/mL (at 25 °C)
Melting point
33.2 °C
Boiling point
222.5 °C
Flash point
95.6 °C
Water solubility
< 1 g/L (22.2 °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 166 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
99-75-2
SMILES
COC(=O)c1ccc(C)cc1
InChIKey
QSSJZLPUHJDYKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3

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Names and synonyms

11 names
  • Benzoic acid, 4-methyl-, methyl ester
  • p-Toluic acid, methyl ester
  • p-Carbomethoxytoluene
  • Methyl 4-toluate
  • Methyl 4-methylbenzoate
  • Methyl p-methylbenzoate
  • 4-(Methoxycarbonyl)toluene
  • 4-Methylbenzoic acid methyl ester
  • Methyl p-toluenecarboxylate
  • p-(Methoxycarbonyl)toluene
  • NSC 24761

Work with Methyl p-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 terephthalate120-61-678 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-569 % similar Methyl benzoate93-58-363 % similar Methyl 4-chlorobenzoate1126-46-162 % similar Methyl anisate121-98-262 % similar Methyl 4-acetylbenzoate3609-53-862 % similar Methyl 4-fluorobenzoate403-33-862 % similar Methyl 4-bromobenzoate619-42-162 % 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

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