1-(2-hydroxy-3,6-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 79544
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(c1c(c(ccc1OC)OC)O)C
• Canonical SMILES: COc1ccc(c(c1O)C(=O)C)OC
• InChI: InChI=1S/C10H12O4/c1-6(11)9-7(13-2)4-5-8(14-3)10(9)12/h4-5,12H,1-3H3
• InChIKey: VUBARAGILBSAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3,6-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-3,6-dimethoxyphenyl)ethanone
• Synonyms: 1-(2-Hydroxy-3,6-dimethoxyphenyl)ethan-1-one; 2-Acetyl-3,6-dimethyoxyphenol; 3,6-Dimethoxy-2-hydroxyacetophenone

Database IDs

• CAS Number: 52099-27-1
• MDL Number: MFCD00100488
• PubChem SID: 162044307
• PubChem CID: 2775196

CALCULATED PROPERTIES

• Acid pKa: 10.7006855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5619828
• LogD (pH = 7.4): 1.5617701
• Log P: 1.5619855
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 19.74173 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: Irritant