octapentacontane

• ChemBase ID: 158361
• Molecular Formular: C58H118
• Molecular Mass: 815.55752
• Monoisotopic Mass: 814.92335378
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H118/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3
• InChIKey: HDKSWQPFGWHOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octapentacontane
• IUPAC Traditional name: octapentacontane
• Synonyms: Octapentacontane; 五十八烷

Database IDs

• CAS Number: 7667-78-9
• MDL Number: MFCD01863100
• Beilstein Number: 1809839
• PubChem SID: 162252497; 24886754
• PubChem CID: 522626

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 26.248709
• LogD (pH = 7.4): 26.248709
• Log P: 26.248709
• Molar Refractivity: 268.6602 cm^3
• Polarizability: 107.87388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 55
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)56CH3