(2E)-4-(acetyloxy)but-2-en-1-yl acetate

• ChemBase ID: 294235
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CC(=O)OC/C=C/COC(=O)C
• Canonical SMILES: CC(=O)OC/C=C/COC(=O)C
• InChI: InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+
• InChIKey: VZUAUHWZIKOMFC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(acetyloxy)but-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-4-(acetyloxy)but-2-en-1-yl acetate
• Synonyms: But-2-ene-1,4-diyl diacetate

Database IDs

• CAS Number: 18621-75-5
• PubChem SID: 180679766
• PubChem CID: 638131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20078741
• LogD (pH = 7.4): 0.20078741
• Log P: 0.20078741
• Molar Refractivity: 43.1752 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%