1-[4-hydroxy-3-(methoxymethyl)phenyl]ethan-1-one

• ChemBase ID: 230372
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cc(C(=O)C)ccc1O)COC
• Canonical SMILES: COCc1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)8-3-4-10(12)9(5-8)6-13-2/h3-5,12H,6H2,1-2H3
• InChIKey: PSPFTUWBSJMLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(methoxymethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3-(methoxymethyl)phenyl]ethanone
• Synonyms: 1-(4-Hydroxy-3-methoxymethyl-phenyl)-ethanone

Database IDs

• CAS Number: 65033-20-7
• MDL Number: MFCD03966910
• PubChem SID: 164286282
• PubChem CID: 2392377

CALCULATED PROPERTIES

• Acid pKa: 7.3832326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.097499
• LogD (pH = 7.4): 0.7967841
• Log P: 1.1031047
• Molar Refractivity: 50.0088 cm^3
• Polarizability: 19.040909 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%