dodecan-3-one

• ChemBase ID: 109598
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: CCCCCCCCCC(=O)CC
• Canonical SMILES: CCCCCCCCCC(=O)CC
• InChI: InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3
• InChIKey: PERIHWAPLOBAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecan-3-one
• IUPAC Traditional name: dodecan-3-one
• Synonyms: 3-DODECANONE

Database IDs

• CAS Number: 1534-27-6
• PubChem SID: 162095232
• PubChem CID: 15229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6193323
• LogD (pH = 7.4): 4.6193323
• Log P: 4.6193323
• Molar Refractivity: 57.6556 cm^3
• Polarizability: 22.924746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211744

MP Biomedicals Rare Chemical collection