hexadecan-1-ol; icosan-1-ol; octadecan-1-ol

• ChemBase ID: 152100
• Molecular Formular: C54H114O3
• Molecular Mass: 811.48116
• Monoisotopic Mass: 810.87679751
• SMILES: CCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C20H42O.C18H38O.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h21H,2-20H2,1H3;19H,2-18H2,1H3;17H,2-16H2,1H3
• InChIKey: VPOYYFMLXVUTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecan-1-ol; icosan-1-ol; octadecan-1-ol
• IUPAC Traditional name: arachidyl alcohol; cetyl alcohol; stearyl alcohol
• Synonyms: Fatty alcohol mixture (C16, C18, C20); Octadecanol - hexadecanol - eicosanol mixture (regio isomeric mixture); 脂肪醇混合物（C16、C18、C20）; 十八醇-十六醇-二十醇混合物（区域异构体混合物）

Database IDs

• MDL Number: MFCD16621388
• Beilstein Number: 1703362
• PubChem SID: 162246245; 24881274
• PubChem CID: 71311542

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.918421
• LogD (pH = 7.4): 7.918421
• Log P: 7.918421
• Molar Refractivity: 95.7509 cm^3
• Polarizability: 38.248028 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.451

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC)

DETAILS

Sigma Aldrich - 59020

Packaging
250 mL in glass bottle