ethyl 3-(hydroxymethyl)-5-methoxybenzoate

• ChemBase ID: 292732
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOC(=O)c1cc(CO)cc(OC)c1
• Canonical SMILES: CCOC(=O)c1cc(OC)cc(c1)CO
• InChI: InChI=1S/C11H14O4/c1-3-15-11(13)9-4-8(7-12)5-10(6-9)14-2/h4-6,12H,3,7H2,1-2H3
• InChIKey: USQICDXIGRHIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(hydroxymethyl)-5-methoxybenzoate
• IUPAC Traditional name: ethyl 3-(hydroxymethyl)-5-methoxybenzoate
• Synonyms: Ethyl 3-(hydroxymethyl)-5-methoxybenzoate

Database IDs

• CAS Number: 367519-86-6
• PubChem SID: 180678263
• PubChem CID: 15472359

CALCULATED PROPERTIES

• Acid pKa: 14.697297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4085097
• LogD (pH = 7.4): 1.4085097
• Log P: 1.4085097
• Molar Refractivity: 56.111 cm^3
• Polarizability: 21.585518 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%