6-hydroxy-1-(4-methylphenyl)hexane-1,3-dione

• ChemBase ID: 42265
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(CC(=O)CCCO)c1ccc(cc1)C
• Canonical SMILES: OCCCC(=O)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H16O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-7,14H,2-3,8-9H2,1H3
• InChIKey: CITBBIDGKBBHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1-(4-methylphenyl)hexane-1,3-dione
• IUPAC Traditional name: 6-hydroxy-1-(4-methylphenyl)hexane-1,3-dione
• Synonyms: 6-Hydroxy-1-(p-tolyl)hexane-1,3-dione; 6-Hydroxy-1-(4-methylphenyl)hexane-1,3-dione; 6-Hydroxy-1-(4-methylphenyl)-1,3-hexanedione

Database IDs

• CAS Number: 69745-21-7
• MDL Number: MFCD06659584
• PubChem SID: 162047028
• PubChem CID: 2764339

CALCULATED PROPERTIES

• Acid pKa: 9.326353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9745299
• LogD (pH = 7.4): 1.9694827
• Log P: 1.9745946
• Molar Refractivity: 62.5538 cm^3
• Polarizability: 23.885475 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-39°C; LMS °C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >90%; >95%