1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one

• ChemBase ID: 80227
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O=C(c1c(cc(c(c1)OC)OC)C)/C=C/C
• Canonical SMILES: C/C=C/C(=O)c1cc(OC)c(cc1C)OC
• InChI: InChI=1S/C13H16O3/c1-5-6-11(14)10-8-13(16-4)12(15-3)7-9(10)2/h5-8H,1-4H3
• InChIKey: KOWZBVFGLGGOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one; (2E)-1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one
• IUPAC Traditional name: 1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one; (2E)-1-(4,5-dimethoxy-2-methylphenyl)but-2-en-1-one
• Synonyms: 1-(4,5-Dimethoxy-2-methylphenyl)but-2-en-1-one; trans-1-(4,5-Dimethoxy-2-methylphenyl)-2-buten-1-one; 反式-1-(4,5-二甲氧基-2-甲基苯基)-2-丁烯-1-酮

Database IDs

• CAS Number: 207233-94-1
• MDL Number: MFCD00192063
• PubChem SID: 162067347
• PubChem CID: 688242

CALCULATED PROPERTIES

• Acid pKa: 17.562119
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8719
• LogD (pH = 7.4): 2.8719
• Log P: 2.8719
• Molar Refractivity: 64.7496 cm^3
• Polarizability: 24.303282 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H16O3