2-methyldecan-3-one

• ChemBase ID: 108996
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCCC(=O)C(C)C
• Canonical SMILES: CCCCCCCC(=O)C(C)C
• InChI: InChI=1S/C11H22O/c1-4-5-6-7-8-9-11(12)10(2)3/h10H,4-9H2,1-3H3
• InChIKey: HJSFZKMTFMWEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyldecan-3-one
• IUPAC Traditional name: 2-methyldecan-3-one
• Synonyms: n-HEPTYL ISOPROPYL KETONE; 2-METHYL-3-DECANONE

Database IDs

• CAS Number: 5463-82-1
• PubChem SID: 162095018
• PubChem CID: 79588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.273181
• LogD (pH = 7.4): 4.273181
• Log P: 4.273181
• Molar Refractivity: 53.0281 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 - 05219492

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209470

MP Biomedicals Rare Chemical collection