henicosan-1-ol

• ChemBase ID: 107104
• Molecular Formular: C21H44O
• Molecular Mass: 312.57346
• Monoisotopic Mass: 312.33921603
• SMILES: CCCCCCCCCCCCCCCCCCCCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3
• InChIKey: FIPPFBHCBUDBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: henicosan-1-ol
• IUPAC Traditional name: henicosan-1-ol
• Synonyms: n-HENEICOSANOL; Heneicosanol

Database IDs

• CAS Number: 15594-90-8
• EC Number: 239-673-2
• MDL Number: MFCD00062834
• PubChem SID: 162093361; 24895507
• PubChem CID: 85014

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.362989
• LogD (pH = 7.4): 8.362989
• Log P: 8.362989
• Molar Refractivity: 100.3519 cm^3
• Polarizability: 40.094776 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

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: ≥98.5% (GC)

DETAILS

MP Biomedicals - 05202563

MP Biomedicals Rare Chemical collection