2,8-dimethylnonan-5-one

• ChemBase ID: 108863
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CC(C)CCC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)CCC(C)C)C
• InChI: InChI=1S/C11H22O/c1-9(2)5-7-11(12)8-6-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: JQCWLRHNAHIIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethylnonan-5-one
• IUPAC Traditional name: 2,8-dimethylnonan-5-one
• Synonyms: DIISOAMYL KETONE

Database IDs

• CAS Number: 2050-99-9
• PubChem SID: 162094429
• PubChem CID: 62421

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8596644
• LogD (pH = 7.4): 3.8596644
• Log P: 3.8596644
• Molar Refractivity: 52.9498 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209030

MP Biomedicals Rare Chemical collection