dotetracontane

• ChemBase ID: 158467
• Molecular Formular: C42H86
• Molecular Mass: 591.13224
• Monoisotopic Mass: 590.67295275
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H86/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
• InChIKey: FTJPDYTXORWVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dotetracontane
• IUPAC Traditional name: dotetracontane
• Synonyms: Dotetracontane; 四十二烷

Database IDs

• CAS Number: 7098-20-6
• MDL Number: MFCD00665974
• Beilstein Number: 1714988
• PubChem SID: 162252603; 24867876
• PubChem CID: 123244

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 19.13561
• LogD (pH = 7.4): 19.13561
• Log P: 19.13561
• Molar Refractivity: 195.0442 cm^3
• Polarizability: 78.32127 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-86 °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)40CH3