3-[(2E)-3-phenylprop-2-en-1-yl]pentane-2,4-dione

• ChemBase ID: 41148
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: C(C(=O)C)(C(=O)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(=O)C(C(=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C14H16O2/c1-11(15)14(12(2)16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10H2,1-2H3/b9-6+
• InChIKey: PGEPOVPAPVUGAJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-phenylprop-2-en-1-yl]pentane-2,4-dione
• IUPAC Traditional name: 3-[(2E)-3-phenylprop-2-en-1-yl]pentane-2,4-dione
• Synonyms: 3-(3-Phenyl-2-propenyl)-2,4-pentanedione

Database IDs

• CAS Number: 29638-71-9
• MDL Number: MFCD03425758
• PubChem SID: 162045911
• PubChem CID: 5706821

CALCULATED PROPERTIES

• Acid pKa: 11.566919
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.059408
• LogD (pH = 7.4): 3.059379
• Log P: 3.0594084
• Molar Refractivity: 65.6791 cm^3
• Polarizability: 25.047018 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 - 164 °C @ 3mm Hg; 160-164°C/3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%