hentetracontane

• ChemBase ID: 156771
• Molecular Formular: C41H84
• Molecular Mass: 577.10566
• Monoisotopic Mass: 576.65730269
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H84/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
• InChIKey: IMQDQLFUWRBGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hentetracontane
• IUPAC Traditional name: hentetracontane
• Synonyms: Hentetracontane; 四十一烷

Database IDs

• CAS Number: 7194-87-8
• EC Number: 230-561-9
• MDL Number: MFCD00015551
• Beilstein Number: 4256786
• PubChem SID: 24873812; 162250908
• PubChem CID: 81613

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 18.691042
• LogD (pH = 7.4): 18.691042
• Log P: 18.691042
• Molar Refractivity: 190.4432 cm^3
• Polarizability: 76.47424 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-85 °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); ≥98.0% (GC)
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)39CH3