1-(3,4,5-trimethoxyphenyl)propan-2-one

• ChemBase ID: 295526
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: CC(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C12H16O4/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-7H,5H2,1-4H3
• InChIKey: WDNDMVGQGRDIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)propan-2-one
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)propan-2-one
• Synonyms: 3,4,5-Trimethoxyphenyl-2-propanone; 3,4,5-Trimethoxyphenylacetone; 3,4,5-三甲氧基苯基丙酮

Database IDs

• CAS Number: 16603-18-2
• MDL Number: MFCD00210454
• PubChem SID: 180681057
• PubChem CID: 177759

CALCULATED PROPERTIES

• Acid pKa: 15.175579
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4676058
• LogD (pH = 7.4): 1.4676058
• Log P: 1.4676058
• Molar Refractivity: 60.3063 cm^3
• Polarizability: 23.493513 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-65°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%