4-hydroxy-2,2,5,5-tetramethylhexan-3-one

• ChemBase ID: 110858
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CC(C)(C)C(O)C(=O)C(C)(C)C
• Canonical SMILES: OC(C(C)(C)C)C(=O)C(C)(C)C
• InChI: InChI=1S/C10H20O2/c1-9(2,3)7(11)8(12)10(4,5)6/h7,11H,1-6H3
• InChIKey: YMRDPCUYKKPMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,2,5,5-tetramethylhexan-3-one
• IUPAC Traditional name: 4-hydroxy-2,2,5,5-tetramethylhexan-3-one
• Synonyms: PIVALOIN; 4-hydroxy-2,2,5,5-tetramethylhexan-3-one

Database IDs

• CAS Number: 815-66-7
• MDL Number: MFCD00044691
• PubChem SID: 162096010
• PubChem CID: 219593

CALCULATED PROPERTIES

• Acid pKa: 12.977986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9228284
• LogD (pH = 7.4): 2.9228272
• Log P: 2.9228284
• Molar Refractivity: 49.487 cm^3
• Polarizability: 19.838017 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.311

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05216636

MP Biomedicals Rare Chemical collection