undecan-4-one

• ChemBase ID: 110064
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCCC(=O)CCC
• Canonical SMILES: CCCCCCCC(=O)CCC
• InChI: InChI=1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h3-10H2,1-2H3
• InChIKey: NBSLHMOSERBUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-4-one
• IUPAC Traditional name: undecan-4-one
• Synonyms: n-Heptyl n-propyl ketone; 4-Undecanone; n-HEPTYL n-PROPYL KETONE; 4-十一烷酮

Database IDs

• CAS Number: 14476-37-0
• EC Number: 238-474-8
• MDL Number: MFCD00048923
• Beilstein Number: 1749499
• PubChem SID: 162095716
• PubChem CID: 84467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1747637
• LogD (pH = 7.4): 4.1747637
• Log P: 4.1747637
• Molar Refractivity: 53.0546 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-107°C/13mm
• Flash Point: 92°C(197°F)
• Density: 0.830
• Refractive Index: 1.4280

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05213578

MP Biomedicals Rare Chemical collection