1-(3,4-dimethoxyphenyl)propan-2-one

• ChemBase ID: 106168
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: COc1c(OC)cc(CC(=O)C)cc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)C
• InChI: InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3
• InChIKey: UMYZWICEDUEWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)propan-2-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)propan-2-one
• Synonyms: 1-(3,4-dimethoxyphenyl)propan-2-one; (3,4-Dimethoxyphenyl)acetone; 1-(3,4-Dimethoxyphenyl)-2-propanone; Methyl veratryl ketone; 3,4-Dimethoxyphenylacetone; (3,4-DIMETHOXYPHENYL)ACETONE; 3,4-二甲氧基苯丙酮; 3,4-二甲氧基苯基丙酮

Database IDs

• CAS Number: 776-99-8
• EC Number: 212-285-0
• MDL Number: MFCD00008772
• Beilstein Number: 1107410
• PubChem SID: 162092912; 24848495
• PubChem CID: 69896

CALCULATED PROPERTIES

• Acid pKa: 15.4929905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.625277
• LogD (pH = 7.4): 1.625277
• Log P: 1.625277
• Molar Refractivity: 53.8431 cm^3
• Polarizability: 20.95975 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-158°C/12mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.115; 1.115 g/mL at 25 °C(lit.)
• Refractive Index: 1.5358; n20/D 1.5358(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UC1795500
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3CH2COCH3

DETAILS

Sigma Aldrich - 141216

Packaging
50 g in glass bottle