2,2-dimethyloctan-3-one

• ChemBase ID: 112871
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCCC(=O)C(C)(C)C
• Canonical SMILES: CCCCCC(=O)C(C)(C)C
• InChI: InChI=1S/C10H20O/c1-5-6-7-8-9(11)10(2,3)4/h5-8H2,1-4H3
• InChIKey: FNSYCTJZGJAYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloctan-3-one
• IUPAC Traditional name: 2,2-dimethyloctan-3-one
• Synonyms: 2,2-DIMETHYL-3-OCTANONE; 2,2-dimethyloctan-3-one

Database IDs

• CAS Number: 5340-64-7
• MDL Number: MFCD00048872
• PubChem SID: 162098265
• PubChem CID: 138462

CALCULATED PROPERTIES

• Log P: 3.940058
• Molar Refractivity: 48.3271 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.940058
• LogD (pH = 7.4): 3.940058

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%