pentatriacontane

• ChemBase ID: 157847
• Molecular Formular: C35H72
• Molecular Mass: 492.94618
• Monoisotopic Mass: 492.5634023
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
• InChIKey: VHQQPFLOGSTQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentatriacontane
• IUPAC Traditional name: N-pentatriacontane
• Synonyms: Pentatriacontane; 三十五烷

Database IDs

• CAS Number: 630-07-9
• MDL Number: MFCD00059397
• Beilstein Number: 1711999
• PubChem SID: 24887094; 162251983
• PubChem CID: 12413

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 16.023628
• LogD (pH = 7.4): 16.023628
• Log P: 16.023628
• Molar Refractivity: 162.8372 cm^3
• Polarizability: 65.39204 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 73-75 °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)33CH3