Pentacontane
[CAS# 6596-40-3]

Identification

• Classification: Chemical reagent >> Organic reagent >> Alkane
• Name: Pentacontane
• Synonyms: P0559_Sigma; 76491_Fluka; N-Pentacontane
• Molecular Formula: C₅₀H₁₀₂
• Molecular Weight: 703.36
• CAS Registry Number: 6596-40-3
• EINECS: 229-534-4
• SMILES: C(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: 1S/C50H102/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3
• InChIKey: PFLUOWJPZLHUEA-UHFFFAOYSA-N

Properties

• Density: 0.824g/cm³ (Cal.)
• Melting point: 94°C (Expl.)
• Boiling point: 578.405°C at 760 mmHg (Cal.)
• Flash point: 507.615°C (Cal.)

References

• (1): Carsten Rohr, Marta Balbás Gambra, Kathrin Gruber, Cornelia Höhl, Michael S. MalarekCurrent address: Department of Chemistry and Biochemistry, La Sierra University, 4500 Riverwalk Pkway, Riverside, CA 92515, USA., Lukas J. SchererCurrent address: EMPA St. Gallen, Laboratory for Protection and Physiology, Lerchenfeldstrasse 5, 9014 St. Gallen, Switzerland., Edwin C. Constable, Thomas Franosch and Bianca A. Hermann. Predicting the influence of a p2-symmetric substrate on molecular self-organization with an interaction-site model, Chem. Commun., 2011, 47, 1800.