(2H58)octacosane

• ChemBase ID: 137437
• Molecular Formular: C28H58
• Molecular Mass: 394.76012
• Monoisotopic Mass: 394.45385186
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
• InChIKey: ZYURHZPYMFLWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅₈)octacosane
• IUPAC Traditional name: (^2H₅₈)octacosane
• Synonyms: Octacosane-d58; 二十八烷-d58

Database IDs

• CAS Number: 16416-33-4
• MDL Number: MFCD00190493
• PubChem SID: 24872805; 162231699
• PubChem CID: 16213597

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.911649
• LogD (pH = 7.4): 12.911649
• Log P: 12.911649
• Molar Refractivity: 130.6302 cm^3
• Polarizability: 52.46282 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.)
• Mass Shift: M+58

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 451.96 by atom % calculation
• Linear Formula: CD3(CD2)26CD3

DETAILS

Sigma Aldrich - 493147

Packaging
1 g in glass bottle
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