2-methyldecan-4-one

• ChemBase ID: 109307
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCC(=O)CC(C)C
• Canonical SMILES: CCCCCCC(=O)CC(C)C
• InChI: InChI=1S/C11H22O/c1-4-5-6-7-8-11(12)9-10(2)3/h10H,4-9H2,1-3H3
• InChIKey: QNIWMSRDAQBYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyldecan-4-one
• IUPAC Traditional name: 2-methyldecan-4-one
• Synonyms: N-HEXYL ISOBUTYL KETONE

Database IDs

• CAS Number: 6628-25-7
• PubChem SID: 162094769
• PubChem CID: 138790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.017214
• LogD (pH = 7.4): 4.017214
• Log P: 4.017214
• Molar Refractivity: 53.002197 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210571

MP Biomedicals Rare Chemical collection