methyl 3-(hydroxymethyl)-5-methoxybenzoate

• ChemBase ID: 288821
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: COC(=O)c1cc(CO)cc(OC)c1
• Canonical SMILES: OCc1cc(OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C10H12O4/c1-13-9-4-7(6-11)3-8(5-9)10(12)14-2/h3-5,11H,6H2,1-2H3
• InChIKey: HZMFUMLFHICVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(hydroxymethyl)-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-(hydroxymethyl)-5-methoxybenzoate
• Synonyms: Methyl 3-(hydroxymethyl)-5-methoxybenzoate

Database IDs

• CAS Number: 367519-84-4
• PubChem SID: 180674352
• PubChem CID: 15472358

CALCULATED PROPERTIES

• Molar Refractivity: 51.3624 cm^3
• Polarizability: 19.753342 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.697664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0517018
• LogD (pH = 7.4): 1.0517018
• Log P: 1.0517018

PROPERTIES

Product Information

• Purity: 95+%