5-(2H-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione

• ChemBase ID: 81333
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: O1c2cc(ccc2OC1)C1CC(=O)CC(=O)C1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12O4/c14-10-3-9(4-11(15)6-10)8-1-2-12-13(5-8)17-7-16-12/h1-2,5,9H,3-4,6-7H2
• InChIKey: BNXUYPAIVILSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
• Synonyms: 5-[3,4-(Methylenedioxy)phenyl]-1,3-cyclohexanedione; 5-(1,3-benzodioxol-5-yl)cyclohexane-1,3-dione; 5-[3,4-(甲二氧基)苯基]-1,3-环己二酮

Database IDs

• CAS Number: 55579-76-5
• MDL Number: MFCD00111711
• PubChem SID: 24878270; 162068452
• PubChem CID: 2777203

CALCULATED PROPERTIES

• Acid pKa: 8.753676
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8647255
• LogD (pH = 7.4): 1.8461581
• Log P: 1.8649675
• Molar Refractivity: 59.3511 cm^3
• Polarizability: 23.29078 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12O4

DETAILS

Sigma Aldrich - 539864

Packaging
5 g in glass bottle