ethyl 2-acetylpent-4-enoate

• ChemBase ID: 34165
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: CC(=O)C(C(=O)OCC)CC=C
• Canonical SMILES: CC(=O)C(C(=O)OCC)CC=C
• InChI: InChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3
• InChIKey: IXKFNTFJUHTDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetylpent-4-enoate
• IUPAC Traditional name: ethyl 2-acetylpent-4-enoate
• Synonyms: Ethyl 2-acetylpent-4-enoate

Database IDs

• CAS Number: 610-89-9
• MDL Number: MFCD00026877
• PubChem SID: 160997472
• PubChem CID: 95448

CALCULATED PROPERTIES

• Acid pKa: 12.984924
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8626792
• LogD (pH = 7.4): 1.862678
• Log P: 1.6293459
• Molar Refractivity: 45.8772 cm^3
• Polarizability: 17.916956 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false