undecan-3-one

• ChemBase ID: 108043
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCCCC(=O)CC
• Canonical SMILES: CCCCCCCCC(=O)CC
• InChI: InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3
• InChIKey: YNMZZHPSYMOGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-3-one
• IUPAC Traditional name: 3-undecanone
• Synonyms: ETHYL n-OCTYL KETONE; Ethyl n-octyl ketone; 3-Undecanone; 3-十一酮

Database IDs

• CAS Number: 2216-87-7
• EC Number: 218-700-1
• MDL Number: MFCD00009572
• Beilstein Number: 1749500
• PubChem SID: 162093973
• PubChem CID: 75189

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: 8-10°C
• Boiling Point: 225-229°C
• Flash Point: 89°C(192°F)
• Density: 0.832
• Refractive Index: 1.4290

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05205859

MP Biomedicals Rare Chemical collection