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

• ChemBase ID: 34941
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(C(=O)C)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)C)OC
• InChI: InChI=1S/C10H12O3/c1-7(11)10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3
• InChIKey: XEUGKOFTNAYMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: acetophenone, 2',6'-dimethoxy-
• Synonyms: 2',6'-Dimethoxyacetophenone; 1-(2,6-Dimethoxyphenyl)ethanone; 2′,6′-Dimethoxyacetophenone; 2',6'-Dimethoxyacetophenone; 2',6'-二甲氧基苯乙酮; 2′,6′-二甲氧基苯乙酮

Database IDs

• CAS Number: 2040-04-2
• EC Number: 218-034-1
• MDL Number: MFCD00008729
• Beilstein Number: 2048976
• PubChem SID: 24857937; 160998248
• PubChem CID: 16267

CALCULATED PROPERTIES

• Acid pKa: 15.18091
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2155508
• LogD (pH = 7.4): 1.2155508
• Log P: 1.2155508
• Molar Refractivity: 49.3872 cm^3
• Polarizability: 19.106077 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.); 68-71°C
• Boiling Point: 135-136 °C/2 mmHg(lit.); 135-136°C/2mm

Safety Information

• Storage Warning: IRRITANT
• RTECS: AM8400000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3COCH3

DETAILS

Sigma Aldrich - 300748

Packaging
5 g in glass bottle