5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 35354
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C1(c2cc(c(cc2)OC)OC)CC(=O)CC(=O)C1
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)CC(=O)C1
• InChI: InChI=1S/C14H16O4/c1-17-13-4-3-9(7-14(13)18-2)10-5-11(15)8-12(16)6-10/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: IRKIDJHFWYGNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-[3,4-(Dimethoxy)phenyl]-1,3-cyclohexanedione; 5-(3,4-Dimethoxyphenyl)cyclohexane-1,3-dione; 5-[3,4-(二甲氧基)苯基]-1,3-环己二酮

Database IDs

• CAS Number: 190064-28-9
• MDL Number: MFCD01954969
• PubChem SID: 24878274; 160998661
• PubChem CID: 854135

CALCULATED PROPERTIES

• Acid pKa: 8.761635
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9261539
• LogD (pH = 7.4): 1.9079165
• Log P: 1.9263915
• Molar Refractivity: 66.5106 cm^3
• Polarizability: 25.845533 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3C6H7O2

DETAILS

Sigma Aldrich - 539902

Packaging
5 g in glass bottle