2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 814157
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(COCCOCCOCC#C)O
• Canonical SMILES: OCCOCCOCCOCC#C
• InChI: InChI=1S/C9H16O4/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1,10H,3-9H2
• InChIKey: CXJWUJYYDLYCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}ethanol
• Synonyms: 2-(2-(2-(prop-2-ynyloxy)ethoxy)ethoxy)ethanol

Database IDs

• CAS Number: 208827-90-1

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43142053
• LogD (pH = 7.4): -0.43142056
• Log P: -0.43142053
• Molar Refractivity: 48.972 cm^3
• Polarizability: 18.959692 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%