tert-butyl (2E)-4-(acetyloxy)but-2-enoate

• ChemBase ID: 53195
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(/C=C/C(=O)OC(C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)OC/C=C/C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16O4/c1-8(11)13-7-5-6-9(12)14-10(2,3)4/h5-6H,7H2,1-4H3/b6-5+
• InChIKey: LNLNELDBRUUZHS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2E)-4-(acetyloxy)but-2-enoate
• IUPAC Traditional name: tert-butyl (2E)-4-(acetyloxy)but-2-enoate
• Synonyms: (E)-tert-Butyl 4-acetoxybut-2-enoate

Database IDs

• CAS Number: 902154-51-2
• MDL Number: MFCD11976615
• PubChem SID: 162057958
• PubChem CID: 11615367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5131236
• LogD (pH = 7.4): 1.5131236
• Log P: 1.5131236
• Molar Refractivity: 52.4658 cm^3
• Polarizability: 20.474598 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%