hexatetracontane

• ChemBase ID: 158474
• Molecular Formular: C46H94
• Molecular Mass: 647.23856
• Monoisotopic Mass: 646.73555301
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H94/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
• InChIKey: PVQAQPUODMPGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexatetracontane
• IUPAC Traditional name: hexatetracontane
• Synonyms: Hexatetracontane; 正四十六烷

Database IDs

• CAS Number: 7098-24-0
• MDL Number: MFCD00042946
• Beilstein Number: 1805968
• PubChem SID: 162252610; 24877651
• PubChem CID: 522399

CALCULATED PROPERTIES

• Molar Refractivity: 213.4482 cm^3
• Polarizability: 85.70942 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 43
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 20.913885
• LogD (pH = 7.4): 20.913885
• Log P: 20.913885

PROPERTIES

Physical Property

• Melting Point: 86-89 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)44CH3