2,2,6-trimethyldecane-3,5-dione

• ChemBase ID: 297088
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: CCCCC(C)C(=O)CC(=O)C(C)(C)C
• Canonical SMILES: CCCCC(C(=O)CC(=O)C(C)(C)C)C
• InChI: InChI=1S/C13H24O2/c1-6-7-8-10(2)11(14)9-12(15)13(3,4)5/h10H,6-9H2,1-5H3
• InChIKey: UYSHBHBHDVSKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6-trimethyldecane-3,5-dione
• IUPAC Traditional name: 2,2,6-trimethyldecane-3,5-dione
• Synonyms: 2,2,6-Trimethyl-3,5-decanedione; 2,2,6-三甲基-3,5-癸烷二酮

Database IDs

• MDL Number: MFCD14584399
• PubChem SID: 180682619
• PubChem CID: 46779100

CALCULATED PROPERTIES

• Acid pKa: 8.247696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.704123
• LogD (pH = 7.4): 4.6472707
• Log P: 4.7048984
• Molar Refractivity: 62.7968 cm^3
• Polarizability: 24.818148 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >61°C(142°F)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%