2,2,4-trimethylpentan-3-one

• ChemBase ID: 112780
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC(C)C(=O)C(C)(C)C
• Canonical SMILES: CC(C(=O)C(C)(C)C)C
• InChI: InChI=1S/C8H16O/c1-6(2)7(9)8(3,4)5/h6H,1-5H3
• InChIKey: OVCHQRXVZXVQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentan-3-one
• IUPAC Traditional name: 2,2,4-trimethylpentan-3-one
• Synonyms: 2,2,4-TRIMETHYL-3-PENTANONE

Database IDs

• CAS Number: 5857-36-3
• PubChem SID: 162097974
• PubChem CID: 138611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1493382
• LogD (pH = 7.4): 3.1493382
• Log P: 3.1493382
• Molar Refractivity: 39.0986 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true