ethyl but-3-enoate

• ChemBase ID: 797834
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(CC=C)OCC
• Canonical SMILES: CCOC(=O)CC=C
• InChI: InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3H,1,4-5H2,2H3
• InChIKey: BFMKFCLXZSUVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl but-3-enoate
• IUPAC Traditional name: 3-butenoic acid, ethyl ester
• Synonyms: But-3-enoic acid ethyl ester

Database IDs

• CAS Number: 1617-18-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1204728
• LogD (pH = 7.4): 1.1204728
• Log P: 1.1204728
• Molar Refractivity: 31.4334 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%