pentatriacontan-18-one

• ChemBase ID: 106867
• Molecular Formular: C35H70O
• Molecular Mass: 506.9297
• Monoisotopic Mass: 506.54266686
• SMILES: CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
• InChIKey: DMCJFWXGXUEHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentatriacontan-18-one
• IUPAC Traditional name: 18-pentatriacontanone
• Synonyms: DI-n-HEPTADECYL KETONE PRACTICAL GRADE; 18-Pentatriacontanone; 18-三十五烷基酮

Database IDs

• CAS Number: 504-53-0
• EC Number: 207-993-1
• MDL Number: MFCD00048491
• PubChem SID: 162087237
• PubChem CID: 10440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.844412
• LogD (pH = 7.4): 14.844412
• Log P: 14.844412
• Molar Refractivity: 163.4786 cm^3
• Polarizability: 65.398674 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in benzene
• Apperance: Powder
• Melting Point: 79-80°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97+%
• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05201684

MP Biomedicals Rare Chemical collection