(3E)-4-(3,4-dimethoxyphenyl)but-3-en-2-one

• ChemBase ID: 301880
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: CC(=O)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)C)ccc1OC
• InChI: InChI=1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-8H,1-3H3/b5-4+
• InChIKey: XUYBNDHXZMIALN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3,4-dimethoxyphenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(3,4-dimethoxyphenyl)but-3-en-2-one
• Synonyms: 4-(3,4-Dimethoxy)phenyl-3-buten-2-one; 3,4-Dimethoxybenzylideneacetone; 3,4-二甲氧基苯亚甲基丙酮

Database IDs

• CAS Number: 15001-27-1
• EC Number: 239-095-0
• MDL Number: MFCD00014993
• Beilstein Number: 1967327

CALCULATED PROPERTIES

• Acid pKa: 19.681038
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1503692
• LogD (pH = 7.4): 2.1503692
• Log P: 2.1503692
• Molar Refractivity: 59.5374 cm^3
• Polarizability: 22.630758 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%