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

• ChemBase ID: 815813
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(COCCOCC#C)O
• Canonical SMILES: OCCOCCOCC#C
• InChI: InChI=1S/C7H12O3/c1-2-4-9-6-7-10-5-3-8/h1,8H,3-7H2
• InChIKey: HUSDTFBXUYBZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(prop-2-yn-1-yloxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(prop-2-yn-1-yloxy)ethoxy]ethanol
• Synonyms: 2-[2-(PROP-2-YNYLOXY)ETHOXY]ETHAN-1-OL

Database IDs

• CAS Number: 7218-43-1

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38444504
• LogD (pH = 7.4): -0.38444504
• Log P: -0.38444504
• Molar Refractivity: 37.9285 cm^3
• Polarizability: 14.567041 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%