octacosanoic acid

• ChemBase ID: 108965
• Molecular Formular: C28H56O2
• Molecular Mass: 424.74304
• Monoisotopic Mass: 424.42803103
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C28H56O2/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/h2-27H2,1H3,(H,29,30)
• InChIKey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octacosanoic acid
• IUPAC Traditional name: octacosanoic acid
• Synonyms: Octacosanoic acid; Montanic acid; MONTANIC ACID; 褐煤酸; 二十八酸

Database IDs

• CAS Number: 506-48-9; 52258-47-6
• EC Number: 208-041-8
• MDL Number: MFCD00002812
• Beilstein Number: 1801616
• PubChem SID: 162094719; 24857156
• PubChem CID: 10470
• CHEBI ID: 31001
• Chemspider ID: 10038
• Wikipedia Title: Montanic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.935601
• LogD (pH = 7.4): 9.176466
• Log P: 11.591407
• Molar Refractivity: 132.2956 cm^3
• Polarizability: 52.858196 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 90.9°C; 91-93 °C; 91-93 °C(lit.)
• Density: 0.8191 g/mL

Safety Information

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

Product Information

• Purity: ~99% (GC); ≥98%; ≥98.5% (GC)
• Grade: puriss.
• Quality: synthetic
• Linear Formula: CH3(CH2)26CO2H

DETAILS

MP Biomedicals - 05209377

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 284432

Packaging
1 g in glass bottle
250 mg in glass bottle