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

• ChemBase ID: 52390
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3
• InChIKey: VQTDPCRSXHFMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)ethanone
• Synonyms: 2',4'-Dimethoxyacetophenone; 1-(2,4-Dimethoxyphenyl)ethan-1-one; 4-Acetylresorcinol dimethyl ether; 2,4-DIMETHOXYACETOPHENONE; 2',4'-Dimethoxyacetophenone; Resacetophenone dimethyl ether; 2′,4′-Dimethoxyacetophenone; 1-(2,4-dimethoxyphenyl)ethanone; 2',4'-二甲氧基苯乙酮; 2,4-二甲氧基乙酰苯; 2′,4′-二甲氧基苯乙酮

Database IDs

• CAS Number: 829-20-9
• EC Number: 212-587-2
• MDL Number: MFCD00008727
• Beilstein Number: 511947
• PubChem SID: 24864034; 162057153; 24893401
• PubChem CID: 70016

CALCULATED PROPERTIES

• Acid pKa: 15.812926
• 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: 19.10362 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40 °C; 37-40 °C(lit.); 37-41°C; 39-41°C; 39-41°C
• Boiling Point: 287-289°C; 287-289°C; 288 °C(lit.); 288°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• 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: ≥95% (GC); 97%; 98%
• Grade: technical
• Linear Formula: (CH3O)2C6H3COCH3

DETAILS

MP Biomedicals - 05202037

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D129402

Packaging
25 g in glass bottle