1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 79879
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(c1c(cc(cc1O)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)C)O
• InChI: InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
• InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: brevifolin; xanthoxylin
• Synonyms: 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one; 2'-Hydroxy-4',6'-dimethoxyacetophenone; Brevifolin; 4',6'-Dimethoxy-2'-hydroxyacetophenone; 2'-Hydroxy-4',6'-dimethoxyacetophenone; 2-Hydroxy-4,6-dimethoxyacetophenone; Xanthoxylin; 2′-Hydroxy-4′,6′-dimethoxyacetophenone; 2'-羟基-4',6'-二甲氧基苯乙酮

Database IDs

• CAS Number: 90-24-4
• EC Number: 201-978-3
• MDL Number: MFCD00017243
• Beilstein Number: 1285013
• Merck Index: 1410067
• PubChem SID: 24882306; 162044642
• PubChem CID: 66654

CALCULATED PROPERTIES

• Acid pKa: 9.130254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5618845
• LogD (pH = 7.4): 1.554042
• Log P: 1.5619855
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 19.740568 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 80-83°C; 80-84 °C(lit.); 80-84°C
• Boiling Point: 185°C/20mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99.0
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - 630586

Packaging
5 g in glass bottle