11-{2-[(11-hydroxyundecyl)oxy]phenoxy}undecan-1-ol

• ChemBase ID: 15939
• Molecular Formular: C28H50O4
• Molecular Mass: 450.6942
• Monoisotopic Mass: 450.37091008
• SMILES: c1(c(cccc1)OCCCCCCCCCCCO)OCCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCOc1ccccc1OCCCCCCCCCCCO
• InChI: InChI=1S/C28H50O4/c29-23-17-11-7-3-1-5-9-13-19-25-31-27-21-15-16-22-28(27)32-26-20-14-10-6-2-4-8-12-18-24-30/h15-16,21-22,29-30H,1-14,17-20,23-26H2
• InChIKey: YNWYVHHVZMGEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{2-[(11-hydroxyundecyl)oxy]phenoxy}undecan-1-ol
• IUPAC Traditional name: 11-{2-[(11-hydroxyundecyl)oxy]phenoxy}undecan-1-ol
• Synonyms: 1,2-Bis-(11-hydroxyundecyloxy)benzene

Database IDs

• CAS Number: 123934-38-3
• MDL Number: MFCD06656506
• PubChem SID: 160979246
• PubChem CID: 26188717

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.6563053
• LogD (pH = 7.4): 7.6563053
• Log P: 7.6563053
• Molar Refractivity: 135.003 cm^3
• Polarizability: 53.44999 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%