3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol

• ChemBase ID: 156895
• Molecular Formular: C24H50O13
• Molecular Mass: 546.646
• Monoisotopic Mass: 546.32514166
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2
• InChIKey: WRZXKWFJEFFURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol
• IUPAC Traditional name: dodecaethylene glycol
• Synonyms: PED-diol (n=12); Dodecaethylene glycol; PED-二醇 (n=12); 十二甘醇

Database IDs

• CAS Number: 6790-09-6
• EC Number: 229-859-1
• MDL Number: MFCD06201001
• PubChem SID: 24845670; 162251032
• PubChem CID: 81248

CALCULATED PROPERTIES

• Acid pKa: 14.820126
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -1.7254096
• LogD (pH = 7.4): -1.7254097
• Log P: -1.7254096
• Molar Refractivity: 136.0321 cm^3
• Polarizability: 54.032146 Å^3
• Polar Surface Area: 141.99 Å^2
• Rotatable Bonds: 34
• 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

Product Information

• Purity: ≥95% (oligomer purity)
• Linear Formula: HO(CH2CH2O)12H