(3,3,4,4-2H4)tetratriacontan-1-ol

• ChemBase ID: 178309
• Molecular Formular: C34H70O
• Molecular Mass: 494.919
• Monoisotopic Mass: 494.54266686
• SMILES: C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3
• InChIKey: OULAJFUGPPVRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,4,4-^2H₄)tetratriacontan-1-ol
• IUPAC Traditional name: (3,3,4,4-^2H₄)tetratriacontan-1-ol
• Synonyms: Geddyl Alcohol-d4; Sapiol-d4; Tetratriacontyl Alcohol-d4; 1-Tetratriacontanol-d4

Database IDs

• PubChem SID: 164234219
• PubChem CID: 71752426

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 14.142382
• LogD (pH = 7.4): 14.142382
• Log P: 14.142382
• Molar Refractivity: 160.1649 cm^3
• Polarizability: 64.10404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T306482

A labelled fatty alcohol that is categorized under the class of policosanols(PC). Studies show that it is also found in rice hulls with potential use as a herbicidal agent.

REFERENCES

• Marinangeli, C.P. et al.: Br. J. Nutrit., 97, 381 (2007)
• Chung, I. et al.: J. Chem. Eco., 31, 1339 (2007)