dodecan-4-one

• ChemBase ID: 110004
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: CCCCCCCCC(=O)CCC
• Canonical SMILES: CCCCCCCCC(=O)CCC
• InChI: InChI=1S/C12H24O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-11H2,1-2H3
• InChIKey: AVQSOIZWTINZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecan-4-one
• IUPAC Traditional name: dodecan-4-one
• Synonyms: n-Octyl n-propyl ketone; 4-Dodecanone; 4-DODECANONE; 4-十二酮

Database IDs

• CAS Number: 6137-26-4
• EC Number: 228-116-9
• MDL Number: MFCD00015300
• Beilstein Number: 1703138
• PubChem SID: 162096338
• PubChem CID: 80226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6193323
• LogD (pH = 7.4): 4.6193323
• Log P: 4.6193323
• Molar Refractivity: 57.6556 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

• Boiling Point: 65°C/0.25mm
• Density: 0.830
• Refractive Index: 1.4310

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05213357

MP Biomedicals Rare Chemical collection