ethyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate

• ChemBase ID: 41276
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=C\N(C)C)(/C(=O)OCC)\C(=O)C
• Canonical SMILES: CCOC(=O)/C(=C/N(C)C)/C(=O)C
• InChI: InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3/b8-6+
• InChIKey: LQSOVGAUOHMPLK-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate; ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• IUPAC Traditional name: ethyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate; ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• Synonyms: 2-[(Dimethylamino)methylene]-3-oxo-butanoic Acid Ethyl Ester; 2-Acetyl-3-dimethylaminoacrylic Acid Ethyl Ester; Ethyl 2-Acetyl-3-dimethylaminoacrylate; Ethyl 2-Dimethylaminomethylene-3-oxobutanoate; Ethyl 2-Dimethylaminomethylene-3-oxobutanoate; ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate; Ethyl 2-acetyl-3-(dimethylamino)acrylate; Ethyl 2-acetyl-3-(dimethylamino)acrylate; Ethyl 2-[(dimethylamino)methylene]-3-oxobutanoate; Ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate; Ethyl 2-[(dimethylamino)methylene]acetoacetate

Database IDs

• CAS Number: 51145-57-4
• MDL Number: MFCD00087563; MFCD01313869
• PubChem SID: 162046039
• PubChem CID: 2763877

CALCULATED PROPERTIES

• Acid pKa: 18.50842
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7738862
• LogD (pH = 7.4): 0.7738862
• Log P: 0.7738862
• Molar Refractivity: 50.139 cm^3
• Polarizability: 19.068943 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Yellow Oil
• Boiling Point: 128 °C @ 0.2mm Hg; 128°C/0.2mm
• Hydrophobicity(logP): 0.926

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%

DETAILS

Apollo Scientific Ltd - OR23897

Mixture of cis/trans isomers