3-phenoxypentane-2,4-dione

• ChemBase ID: 86619
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O(c1ccccc1)C(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)Oc1ccccc1
• InChI: InChI=1S/C11H12O3/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,11H,1-2H3
• InChIKey: FTWCTBCQAPKVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxypentane-2,4-dione
• IUPAC Traditional name: 3-phenoxypentane-2,4-dione
• Synonyms: 3-phenoxypentane-2,4-dione

Database IDs

• CAS Number: 31614-00-3
• MDL Number: MFCD00178745
• PubChem SID: 162073735
• PubChem CID: 2799610

CALCULATED PROPERTIES

• Acid pKa: 12.576603
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9471269
• LogD (pH = 7.4): 1.947124
• Log P: 1.947127
• Molar Refractivity: 51.6881 cm^3
• Polarizability: 20.36088 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH