4-(2-hydroxypropoxy)but-2-yn-1-ol

• ChemBase ID: 288336
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: OCC#CCOCC(O)C
• Canonical SMILES: OCC#CCOCC(O)C
• InChI: InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3
• InChIKey: GFDLMAQAFYECMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxypropoxy)but-2-yn-1-ol
• IUPAC Traditional name: 4-(2-hydroxypropoxy)but-2-yn-1-ol
• Synonyms: 4-(2-Hydroxypropoxy)but-2-yn-1-ol

Database IDs

• CAS Number: 1606-79-7
• MDL Number: MFCD09743551
• PubChem SID: 180673867
• PubChem CID: 102654

CALCULATED PROPERTIES

• Acid pKa: 14.148361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36523557
• LogD (pH = 7.4): -0.36523566
• Log P: -0.36523557
• Molar Refractivity: 38.5793 cm^3
• Polarizability: 14.497979 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%