5-(2-methoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 35341
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1(c2c(OC)cccc2)CC(=O)CC(=O)C1
• Canonical SMILES: COc1ccccc1C1CC(=O)CC(=O)C1
• InChI: InChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,9H,6-8H2,1H3
• InChIKey: KDFGJXOGEXWKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(2-methoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(2-Methoxyphenyl)cyclohexane-1,3-dione; 5-(2-Methoxyphenyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 55579-77-6
• MDL Number: MFCD20502485; MFCD03844402
• PubChem SID: 160998648
• PubChem CID: 17122313

CALCULATED PROPERTIES

• Acid pKa: 8.675473
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0837731
• LogD (pH = 7.4): 2.0616367
• Log P: 2.0840628
• Molar Refractivity: 60.0474 cm^3
• Polarizability: 23.311926 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H14O3

DETAILS

Sigma Aldrich - CBR00222

Other Notes
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Legal Information
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