nonatriacontane

• ChemBase ID: 152809
• Molecular Formular: C39H80
• Molecular Mass: 549.0525
• Monoisotopic Mass: 548.62600256
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H80/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
• InChIKey: SNXOSZZZNFRFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonatriacontane
• IUPAC Traditional name: nonatriacontane
• Synonyms: Nonatriacontane; 三十九烷

Database IDs

• CAS Number: 7194-86-7
• MDL Number: MFCD00210073
• Beilstein Number: 1714035
• PubChem SID: 162246952; 24847564
• PubChem CID: 114842

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 17.801905
• LogD (pH = 7.4): 17.801905
• Log P: 17.801905
• Molar Refractivity: 181.2412 cm^3
• Polarizability: 72.780174 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-82 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥90.0% (GC)
• Linear Formula: CH3(CH2)37CH3

DETAILS

Sigma Aldrich - 12341

Packaging
1 g in glass bottle