(2H4)but-2-yne-1,4-diol

• ChemBase ID: 163504
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C(#CCO)CO
• Canonical SMILES: OCC#CCO
• InChI: InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
• InChIKey: DLDJFQGPPSQZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)but-2-yne-1,4-diol
• IUPAC Traditional name: (^2H₄)but-2-yne-1,4-diol
• Synonyms: 1,4-Butynediol-d4; 1,4-Dihydroxy-2-butyne; -d4 Bis(hydroxymethyl)acetylene-d4; NSC 834-d4; 2-Butyne-1,4-diol-(1,1,4,4)-d4

Database IDs

• CAS Number: 688790-78-5
• PubChem SID: 162257639
• PubChem CID: 45038530

CALCULATED PROPERTIES

• Acid pKa: 13.944241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7348351
• LogD (pH = 7.4): -0.7348352
• Log P: -0.7348351
• Molar Refractivity: 23.117 cm^3
• Polarizability: 8.279875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid