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

• ChemBase ID: 75194
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(c1ccc(c(c1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
• InChIKey: IQZLUWLMQNGTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)ethanone
• Synonyms: 1-(3,4-Dimethoxyphenyl)ethan-1-one; 3',4'-Dimethoxyacetophenone; 3′,4′-Dimethoxyacetophenone; Acetoveratrone; 3',4'-Dimethoxyacetophenone; 3,4-DIMETHOXYACETOPHENONE; 3′,4′-二甲氧基苯乙酮; 3',4'-二甲氧基苯乙酮

Database IDs

• CAS Number: 1131-62-0
• EC Number: 214-468-0
• MDL Number: MFCD00008737
• Beilstein Number: 781213
• PubChem SID: 24849623; 24902053; 24864039; 162040112
• PubChem CID: 14328

CALCULATED PROPERTIES

• Acid pKa: 16.145527
• 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: 19.103212 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C; 47-51°C; 47-54 °C(lit.); 49-51°C
• Boiling Point: 286-288 °C(lit.); 286-288°C; 286-288°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F; 113°C
• Organoleptic: floral; woody; sweet

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); ≥98%; 98%; 98+%
• Grade: NI; purum
• Linear Formula: (CH3O)2C6H3COCH3

DETAILS

MP Biomedicals - 05205026

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156639

Packaging
25, 100 g in poly bottle

Sigma Aldrich - W510424

Packaging
1 sample in glass bottle