methyl but-3-ynoate

• ChemBase ID: 813118
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C(=O)(CC#C)OC
• Canonical SMILES: COC(=O)CC#C
• InChI: InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1H,4H2,2H3
• InChIKey: JGEGAAGXXWDCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl but-3-ynoate
• IUPAC Traditional name: methyl but-3-ynoate
• Synonyms: METHYL 3-BUTYNOATE

Database IDs

• CAS Number: 32804-66-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.26049808
• LogD (pH = 7.4): 0.26049808
• Log P: 0.26049808
• Molar Refractivity: 25.1023 cm^3
• Polarizability: 9.635451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%