octane-3,6-dione

• ChemBase ID: 175784
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(C(=O)CCC(=O)CC)C
• Canonical SMILES: CCC(=O)CCC(=O)CC
• InChI: InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3
• InChIKey: CVZGUJMLZZTPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-3,6-dione
• IUPAC Traditional name: octane-3,6-dione
• Synonyms: 3,6-Octanedione

Database IDs

• CAS Number: 2955-65-9
• PubChem SID: 164231694
• PubChem CID: 165054

CALCULATED PROPERTIES

• Acid pKa: 17.581942
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6618397
• LogD (pH = 7.4): 1.6618397
• Log P: 1.6618397
• Molar Refractivity: 39.893 cm^3
• Polarizability: 15.611934 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O237500

It is involved in enzymic stereoselective reduction of diketones into chiral diols.

REFERENCES

• Kroutil, W., et al.: Eur. J. Org. Chem., 1904 (2006)