docosanal

• ChemBase ID: 59460
• Molecular Formular: C22H44O
• Molecular Mass: 324.58416
• Monoisotopic Mass: 324.33921603
• SMILES: C(=O)CCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC=O
• InChI: InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3
• InChIKey: ULCXRAFXRZTNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosanal
• IUPAC Traditional name: behenoyl
• Synonyms: Docosanal

Database IDs

• MDL Number: MFCD07780595
• PubChem SID: 162064223
• PubChem CID: 3017068

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.765379
• LogD (pH = 7.4): 8.765379
• Log P: 8.765379
• Molar Refractivity: 103.7642 cm^3
• Polarizability: 41.389694 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%