3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81-heptacosaoxatrioctacontane-1,83-diol

• ChemBase ID: 140120
• Molecular Formular: C56H114O29
• Molecular Mass: 1251.48696
• Monoisotopic Mass: 1250.74457763
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C56H114O29/c57-1-3-59-5-7-61-9-11-63-13-15-65-17-19-67-21-23-69-25-27-71-29-31-73-33-35-75-37-39-77-41-43-79-45-47-81-49-51-83-53-55-85-56-54-84-52-50-82-48-46-80-44-42-78-40-38-76-36-34-74-32-30-72-28-26-70-24-22-68-20-18-66-16-14-64-12-10-62-8-6-60-4-2-58/h57-58H,1-56H2
• InChIKey: CZPYBWSSNRMMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81-heptacosaoxatrioctacontane-1,83-diol
• IUPAC Traditional name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81-heptacosaoxatrioctacontane-1,83-diol
• Synonyms: Octacosaethylene glycol; PEG-28; 二十八乙二醇

Database IDs

• MDL Number: MFCD08274599
• PubChem SID: 162234364
• PubChem CID: 14619699

CALCULATED PROPERTIES

• Acid pKa: 14.820126
• H Acceptors: 29
• H Donor: 2
• LogD (pH = 5.5): -2.4770179
• LogD (pH = 7.4): -2.4770179
• Log P: -2.4770179
• Molar Refractivity: 312.7281 cm^3
• Polarizability: 124.31934 Å^3
• Polar Surface Area: 289.67 Å^2
• Rotatable Bonds: 82
• 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: ≥95% (oligomer purity)
• Linear Formula: HO(CH2CH2O)28H

DETAILS

Sigma Aldrich - 672351

Packaging
500 mg in poly bottle