undecan-5-one

• ChemBase ID: 109360
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCC(=O)CCCC
• Canonical SMILES: CCCCCCC(=O)CCCC
• InChI: InChI=1S/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3
• InChIKey: WENNKWXPAWNIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-5-one
• IUPAC Traditional name: undecan-5-one
• Synonyms: n-BUTYL n-HEXYL KETONE; n-Butyl n-hexyl ketone; 5-Undecanone; 5-十一酮

Database IDs

• CAS Number: 33083-83-9
• EC Number: 251-371-2
• MDL Number: MFCD00048899
• Beilstein Number: 1749497
• PubChem SID: 162095161
• PubChem CID: 98677

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

• Melting Point: 1-2°C
• Boiling Point: 103-106°C/12mm
• Density: 0.830
• Refractive Index: 1.4280

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05210773

MP Biomedicals Rare Chemical collection