chempirical

Methyl 4-(hydroxymethyl)benzoate

C9H10O3CAS 6908-41-4166.18 g/mol

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OOOH
AlcoholEster

Properties

Molecular formula
C9H10O3
Molar mass
166.18 g/mol
Exact mass
166.0630 Da
Melting point
48.5–49.5 °C
Boiling point
129–133 °C (at 0.8 Torr)
logP
0.97Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
6908-41-4
SMILES
COC(=O)c1ccc(CO)cc1
InChIKey
VBWFYEFYHJRJER-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3

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Names and synonyms

7 names
  • Benzoic acid, 4-(hydroxymethyl)-, methyl ester
  • p-Toluic acid, α-hydroxy-, methyl ester
  • Methyl p-(hydroxymethyl)benzoate
  • p-(Methoxycarbonyl)benzyl alcohol
  • 4-(Carbomethoxy)benzyl alcohol
  • 4-(Methoxycarbonyl)benzyl alcohol
  • 4-Hydroxymethylbenzoic acid methyl ester

Work with Methyl 4-(hydroxymethyl)benzoate

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

Dimethyl terephthalate120-61-667 % similar Methyl 4-(bromomethyl)benzoate2417-72-364 % similar Methyl 4-(chloromethyl)benzoate34040-64-764 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar Methylparaben99-76-359 % similar Methyl 4-cyanomethylbenzoate76469-88-058 % similar Monomethyl terephthalate1679-64-758 % similar Methyl P-toluate99-75-256 % similar

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

Same formula

2',4'-Dihydroxy-3'-methylacetophenone10139-84-1 (4-Methoxyphenyl)acetic acid104-01-8 Ethyl salicylate118-61-6 Veratraldehyde120-14-9 Ethylparaben120-47-8 Ethylvanillin121-32-4 Methyl anisate121-98-2 2-Ethoxybenzoic acid134-11-2

Elsewhere

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