but-3-ynoic acid

• ChemBase ID: 309011
• Molecular Formular: C4H4O2
• Molecular Mass: 84.07336
• Monoisotopic Mass: 84.02112937
• SMILES: C(#C)CC(=O)O
• Canonical SMILES: OC(=O)CC#C
• InChI: InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)
• InChIKey: KKAHGSQLSTUDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-ynoic acid
• IUPAC Traditional name: 3-butynoic acid
• Synonyms: 3-butynoic acid

Database IDs

• CAS Number: 2345-51-9
• MDL Number: MFCD02258494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4771572
• LogD (pH = 7.4): -3.091457
• Log P: 0.11460403
• Molar Refractivity: 20.3332 cm^3
• Polarizability: 7.5779 Å^3
• Polar Surface Area: 37.3 Å^2
• Acid pKa: 3.9144595
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%