tetrapentacontane

• ChemBase ID: 157834
• Molecular Formular: C54H110
• Molecular Mass: 759.4512
• Monoisotopic Mass: 758.86075352
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H110/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
• InChIKey: OPRWEYHEIDHWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapentacontane
• IUPAC Traditional name: tetrapentacontane
• Synonyms: Tetrapentacontane; 五十四烷

Database IDs

• CAS Number: 5856-66-6
• MDL Number: MFCD00216751
• Beilstein Number: 9467386
• PubChem SID: 24889027; 162251970
• PubChem CID: 521846

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 24.470434
• LogD (pH = 7.4): 24.470434
• Log P: 24.470434
• Molar Refractivity: 250.2562 cm^3
• Polarizability: 100.485725 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94-97 °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)52CH3