octatetracontane

• ChemBase ID: 158407
• Molecular Formular: C48H98
• Molecular Mass: 675.29172
• Monoisotopic Mass: 674.76685314
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-48H2,1-2H3
• InChIKey: CFBPOLLJQOANPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octatetracontane
• IUPAC Traditional name: octatetracontane
• Synonyms: Octatetracontane; 四十八烷

Database IDs

• CAS Number: 7098-26-2
• MDL Number: MFCD00467893
• Beilstein Number: 1806748
• PubChem SID: 24886752; 162252543
• PubChem CID: 138925

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 21.803022
• LogD (pH = 7.4): 21.803022
• Log P: 21.803022
• Molar Refractivity: 222.6502 cm^3
• Polarizability: 89.403496 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 45
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-93 °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)46CH3