1-(2-hydroxy-3,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 92294
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(c1c(c(c(cc1)OC)OC)O)C
• Canonical SMILES: COc1c(OC)ccc(c1O)C(=O)C
• InChI: InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3
• InChIKey: BCEPNLMYVYJIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
• Synonyms: Gallacetophenone 3′,4′-dimethyl ether; 6-Acetyl-2,3-dimethoxyphenol; 4-Acetyl-3-hydroxyveratrole; Gallacetophenone 3',4'-dimethyl ether; 3',4'-Dimethoxy-2'-hydroxyacetophenone; 2'-羟基-3',4'-二甲氧基苯乙酮; 3,4-二甲氧基-2-羟基苯乙酮

Database IDs

• CAS Number: 5396-18-9
• MDL Number: MFCD00016684
• PubChem SID: 162078992
• PubChem CID: 219639

CALCULATED PROPERTIES

• Acid pKa: 10.667247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5619825
• LogD (pH = 7.4): 1.5617528
• Log P: 1.5619855
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 19.741613 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter