2,6-bis(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 167912
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C1(=CC(=O)C=C(C1=O)C(C)C)C(C)C
• Canonical SMILES: O=C1C=C(C(C)C)C(=O)C(=C1)C(C)C
• InChI: InChI=1S/C12H16O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,1-4H3
• InChIKey: DDXYWFGBQZICBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,6-diisopropylcyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,6-Bis(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; 2,6-Diisopropyl-p-benzoquinone; Propofol Impurity J (EP); 2,6-Diisopropyl-1,4-benzoquinone; 2,6-Diisopropylcyclohexa-2,5-diene-1,4-dione

Database IDs

• CAS Number: 1988-11-0
• MDL Number: MFCD18379392
• PubChem SID: 162262045
• PubChem CID: 642540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2783904
• LogD (pH = 7.4): 3.2783904
• Log P: 3.2783904
• Molar Refractivity: 58.0422 cm^3
• Polarizability: 21.76419 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D455245

Propofol (P829750) impurity.

REFERENCES

• McMahon, R., et al.: J. Med. Chem., 22, 1100 (1979)
• Mamada, K., et al.: Drug Metab. Dispos., 14, 509 (1979)