hexacontane

• ChemBase ID: 149618
• Molecular Formular: C60H122
• Molecular Mass: 843.61068
• Monoisotopic Mass: 842.9546539
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H122/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
• InChIKey: OCWUCHKZAHTZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacontane
• IUPAC Traditional name: N-hexacontane
• Synonyms: Hexacontane; 正六十烷

Database IDs

• CAS Number: 7667-80-3
• EC Number: 231-643-7
• MDL Number: MFCD00042948
• Beilstein Number: 1810088
• PubChem SID: 162243781; 24868080; 24874228
• PubChem CID: 24318

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 27.137846
• LogD (pH = 7.4): 27.137846
• Log P: 27.137846
• Molar Refractivity: 277.8622 cm^3
• Polarizability: 111.567955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 57
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-100 °C; 96-100 °C(lit.)

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); 98%
• Grade: purum
• Linear Formula: CH3(CH2)58CH3

DETAILS

Sigma Aldrich - 443832

Packaging
100 mg in glass bottle