heptacosan-14-one

• ChemBase ID: 109967
• Molecular Formular: C27H54O
• Molecular Mass: 394.71706
• Monoisotopic Mass: 394.41746635
• SMILES: CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
• InChIKey: VCZMOZVQLARCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacosan-14-one
• IUPAC Traditional name: 14-heptacosanone
• Synonyms: Di-n-tridecyl ketone; Bis(n-tridecyl)ketone; 14-Heptacosanone; DI-n-TRIDECYL KETONE; 14-二十七酮

Database IDs

• CAS Number: 542-50-7
• EC Number: 208-815-5
• MDL Number: MFCD00026598
• Beilstein Number: 1796794
• PubChem SID: 162095537
• PubChem CID: 10955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.287862
• LogD (pH = 7.4): 11.287862
• Log P: 11.287862
• Molar Refractivity: 126.6706 cm^3
• Polarizability: 50.623634 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 78°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05213235

MP Biomedicals Rare Chemical collection