pentacontane

• ChemBase ID: 138315
• Molecular Formular: C50H102
• Molecular Mass: 703.34488
• Monoisotopic Mass: 702.79815326
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacontane
• IUPAC Traditional name: pentacontane
• Synonyms: Pentacontane; 五十烷

Database IDs

• CAS Number: 6596-40-3
• EC Number: 229-534-4
• MDL Number: MFCD00042907
• Beilstein Number: 1807879
• PubChem SID: 24867996; 24872152; 162232571; 24887000
• PubChem CID: 81067

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 22.69216
• LogD (pH = 7.4): 22.69216
• Log P: 22.69216
• Molar Refractivity: 231.8522 cm^3
• Polarizability: 93.09757 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-93 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: analytical standard
• Packaging: ampule of 250 mg; ampule of 50 mg
• Suitability: suitable for D5307 per ASTM
• Linear Formula: CH3(CH2)48CH3

DETAILS

Sigma Aldrich - 76491

Packaging
1 g in glass bottle
250 mg in glass bottle