dodecan-2-one

• ChemBase ID: 153081
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: CCCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCCC(=O)C
• InChI: InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
• InChIKey: LSKONYYRONEBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecan-2-one
• IUPAC Traditional name: methyl decyl ketone
• Synonyms: n-Decyl methyl ketone; Dodecan-2-one; Decyl methyl ketone; 2-Dodecanone; 癸基甲基酮; 2-十二酮

Database IDs

• CAS Number: 6175-49-1
• EC Number: 228-222-5
• MDL Number: MFCD00015064
• Beilstein Number: 1703135
• PubChem SID: 24858566; 162247221
• PubChem CID: 22556

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.363365
• LogD (pH = 7.4): 4.363365
• Log P: 4.363365
• Molar Refractivity: 57.6297 cm^3
• Polarizability: 22.924746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-20 °C; 17-20°C
• Boiling Point: 247 °C(lit.); 247°C
• Flash Point: 110°C(230°F); 226.4 °F
• Density: 0.820; 0.828 g/mL at 20 °C(lit.)
• Refractive Index: 1.4330; n20/D 1.433

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 98+%
• Linear Formula: CH3(CH2)9COCH3

DETAILS

Sigma Aldrich - 30720

Packaging
25 mL in glass bottle