butyl triacontanoate

• ChemBase ID: 163502
• Molecular Formular: C34H68O2
• Molecular Mass: 508.90252
• Monoisotopic Mass: 508.52193142
• SMILES: C(=O)(OCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C34H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34(35)36-33-6-4-2/h3-33H2,1-2H3
• InChIKey: DPTBQKLEKOOBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl triacontanoate
• IUPAC Traditional name: butyl triacontanoate
• Synonyms: Triacontanoic Acid Butyl Ester; Butyl Triacontanoate

Database IDs

• CAS Number: 105025-97-6
• PubChem SID: 162257637
• PubChem CID: 5043440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.950337
• LogD (pH = 7.4): 13.950337
• Log P: 13.950337
• Molar Refractivity: 160.1403 cm^3
• Polarizability: 64.199554 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Actone; Chloroform; Ether; Hexane
• Apperance: Crystalline Solid
• Melting Point: 65-66°C

DETAILS

Toronto Research Chemicals - B750100

An internal standard for th GC determination of solanesol in tobacco by capillary gas chromatography.

REFERENCES

• Chambrlain, W.J., et al.: Journal of Chromatography, 513, 55-60 (1990)