triacontyl acetate

• ChemBase ID: 132742
• Molecular Formular: C32H64O2
• Molecular Mass: 480.84936
• Monoisotopic Mass: 480.49063129
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C32H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32(2)33/h3-31H2,1-2H3
• InChIKey: OVQVOKLGCDAZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triacontyl acetate
• IUPAC Traditional name: triacontyl acetate
• Synonyms: Triacontyl acetate

Database IDs

• CAS Number: 41755-58-2
• MDL Number: MFCD00057785
• PubChem SID: 162227019; 24900276
• PubChem CID: 3084839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.805233
• LogD (pH = 7.4): 12.805233
• Log P: 12.805233
• Molar Refractivity: 150.9124 cm^3
• Polarizability: 60.506657 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C