heptacosan-1-ol

• ChemBase ID: 125158
• Molecular Formular: C27H56O
• Molecular Mass: 396.73294
• Monoisotopic Mass: 396.43311641
• SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C27H56O/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/h28H,2-27H2,1H3
• InChIKey: ULCZGKYHRYJXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacosan-1-ol
• IUPAC Traditional name: heptacosanol
• Synonyms: 1-Heptacosanol; 1-Heptacosanol

Database IDs

• CAS Number: 2004-39-9
• EC Number: 217-906-9
• MDL Number: MFCD00057822
• PubChem SID: 162219508; 24895763
• PubChem CID: 74822
• Chemspider ID: 67388
• Wikipedia Title: 1-Heptacosanol

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 11.030401
• LogD (pH = 7.4): 11.030401
• Log P: 11.030401
• Molar Refractivity: 127.9579 cm^3
• Polarizability: 51.175716 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 25
• 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%