(2H3)methyl 4-hydroxybenzoate

• ChemBase ID: 174108
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1c(ccc(c1)C(=O)OC)O
• Canonical SMILES: COC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
• InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 4-hydroxybenzoate
• IUPAC Traditional name: (^2H₃)methyl 4-hydroxybenzoate
• Synonyms: 4-Hydroxybenzoic Acid Methyl-d3 Ester; 4-(Carbomethoxy-d3)phenol; 4-(Methoxycarbonyl-d3)phenol; 4-Hydroxymethyl-d3 Benzoate; Danisol M-d3; E 218-d3; Killitol-d3; Maseptol-d3; Mekkings M-d3; Metaben-d3; Metagin-d3; Paridol-d3; Preserval-d3; Solbrol-d3; Methyl-d3 Paraben

Database IDs

• PubChem SID: 164230018
• PubChem CID: 57369290

CALCULATED PROPERTIES

• Acid pKa: 8.503116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6727294
• LogD (pH = 7.4): 1.6404235
• Log P: 1.6731575
• Molar Refractivity: 40.0642 cm^3
• Polarizability: 15.3691435 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325662

Labelled Methylparaben (M325660). It is used as preservative in foods, beverages and cosmetics.

REFERENCES

• Goodwin, M., et al.: Science, 203, 559 (1979)