1. Primary Information
| English name: | Methyl acetoacetate |
| CAS No.: | 105-45-3 |
| Molecular formula: | C5H8O3 |
| Molecular weight: | 116.11 g/mol |
| SMILES: | CC(=O)CC(=O)OC |
| Structural class: | |
| Other identifiers: |
acetoacetic acid methyl ester methyl 3-oxobutanoate methyl acetoacetate |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 500ml | CP，98% | 72 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 3-oxobutanoate
4.2 InChI
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
4.3 InChIKey
WRQNANDWMGAFTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC(=O)OC
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
