1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 75312
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O(c1c(c(cc(c1)C(=O)C)OC)O)C
• Canonical SMILES: COc1cc(cc(c1O)OC)C(=O)C
• InChI: InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
• InChIKey: OJOBTAOGJIWAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: acetosyringone
• Synonyms: 3',5'-Dimethoxy-4'-hydroxyacetophenone; Acetosyringenin; ACETOSYRINGONE; 4′-Hydroxy-3′,5′-dimethoxyacetophenone; Acetosyringone; 3′,5′-Dimethoxy-4′-hydroxyacetophenone; 4'-Hydroxy-3',5'-dimethoxyacetophenone; 3',5'-Dimethoxy-4'-hydroxyacetophenone; 1-(4-Hydroxy-3,5-diMethoxyphenyl)ethanone; 4′-羟基-3′,5′-二甲氧基苯乙酮; 乙酰丁香酮; 3′,5′-二甲氧基-4′-羟基苯乙酮; 3',5'-二甲氧基-4'-羟基苯乙酮

Database IDs

• CAS Number: 2478-38-8
• EC Number: 219-610-5
• MDL Number: MFCD00008748
• Beilstein Number: 1966119
• PubChem SID: 162040230; 24864180; 24893264
• PubChem CID: 1; 17198
• CHEBI ID: 2404
• CHEMBL: 224146
• Chemspider ID: 16280
• Wikipedia Title: Acetosyringone

CALCULATED PROPERTIES

• Acid pKa: 7.712027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9093499
• LogD (pH = 7.4): 0.74124515
• Log P: 0.91198546
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 19.739765 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121°C; 124-127 °C; 124-127 °C(lit.); 125.5 °C; 125-127°C
• Boiling Point: 335 °C

Safety Information

• Storage Warning: Irritant
• RTECS: AM8440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (TLC); 97%
• Grade: purum
• Linear Formula: HOC6H2(OCH3)2COCH3

DETAILS

Sigma Aldrich - D134406

Packaging
1, 5, 25 g in glass bottle