octacosan-1-ol

• ChemBase ID: 125166
• Molecular Formular: C28H58O
• Molecular Mass: 410.75952
• Monoisotopic Mass: 410.44876648
• SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C28H58O/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/h29H,2-28H2,1H3
• InChIKey: CNNRPFQICPFDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octacosan-1-ol
• IUPAC Traditional name: octacosanol
• Synonyms: n-Octacosanol; Octacosyl alcohol; Octanosol; Montanyl alcohol; Cluytyl alcohol; 1-Octacosanol; NSC 10770; NSC 57768; Octacosanol; n-Octacosanol; 1-Octacosanol

Database IDs

• CAS Number: 557-61-9
• EC Number: 209-181-2
• MDL Number: MFCD00044770
• PubChem SID: 162219516; 24897978
• PubChem CID: 68406
• CHEBI ID: 28243
• Chemspider ID: 61689
• KEGG ID: C08387
• MeSH Name: 1-octacosanol
• Unique Ingredient Identifier: 81I2215OVK
• Wikipedia Title: 1-Octacosanol

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 11.47497
• LogD (pH = 7.4): 11.47497
• Log P: 11.47497
• Molar Refractivity: 132.5589 cm^3
• Polarizability: 53.02259 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83°C

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

Product Information

• Purity: ≥99% (GC)
• Empirical Formula (Hill Notation): C28H58O

DETAILS

Toronto Research Chemicals - O239650

A 28-carbon primary fatty alcohol commonly found in the epicuticular waxes of plants. It has shown protective effects against parkonsonism and due to its excellent tolerability and non-toxicity, octacosanol may be a promising agent for PD treatment.

REFERENCES

• Wang, T. et al.: Acta Pharmacol. Sin., 31, 765 (2010)
• Koch, K. et al.: Acta Biomat., 3, 906 (2010)