(3E)-4-(2H5)phenylbut-3-en-2-one

• ChemBase ID: 176527
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: c1cccc(c1)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
• InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(^2H₅)phenylbut-3-en-2-one
• IUPAC Traditional name: (3E)-4-(^2H₅)phenylbut-3-en-2-one
• Synonyms: 4-(Phenyl-d5)-2-butenone; Methyl Styryl Ketone-d5; Acetocinnamone-d5; Benzalacetone-d5; Benzylideneacetone-d5; Methyl 2-(Phenyl-d5)vinyl Ketone; NSC 5605-d5; 4-(Phenyl-d5)-3-buten-2-one

Database IDs

• CAS Number: 56187-93-0
• PubChem SID: 164232437
• PubChem CID: 12224734

CALCULATED PROPERTIES

• Acid pKa: 19.682928
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4657118
• LogD (pH = 7.4): 2.4657118
• Log P: 2.4657118
• Molar Refractivity: 46.611 cm^3
• Polarizability: 17.650984 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid