dodecane-2,11-dione

• ChemBase ID: 797835
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(=O)CCCCCCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCCCCCC(=O)C
• InChI: InChI=1S/C12H22O2/c1-11(13)9-7-5-3-4-6-8-10-12(2)14/h3-10H2,1-2H3
• InChIKey: IALFUWZSWAKBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecane-2,11-dione
• IUPAC Traditional name: dodecane-2,11-dione
• Synonyms: Dodecane-2,11-dione

Database IDs

• CAS Number: 7029-09-6

CALCULATED PROPERTIES

• Polarizability: 22.975218 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 19.342419
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.92818
• LogD (pH = 7.4): 2.92818
• Log P: 2.92818
• Molar Refractivity: 58.2452 cm^3

PROPERTIES

Product Information

• Purity: 97%