decan-4-one

• ChemBase ID: 109860
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCCCC(=O)CCC
• Canonical SMILES: CCCCCCC(=O)CCC
• InChI: InChI=1S/C10H20O/c1-3-5-6-7-9-10(11)8-4-2/h3-9H2,1-2H3
• InChIKey: MKJDUHZPLQYUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decan-4-one
• IUPAC Traditional name: 4-decanone
• Synonyms: 4-DECANONE

Database IDs

• CAS Number: 624-16-8
• EC Number: 210-832-8
• PubChem SID: 162095685
• PubChem CID: 12203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7301948
• LogD (pH = 7.4): 3.7301948
• Log P: 3.7301948
• Molar Refractivity: 48.453598 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212813

MP Biomedicals Rare Chemical collection