Methyl 4-oxobutanoate
ALDRICH/589098 - 90%
Synonym: β-(Methoxycarbonyl)propionaldehyde; β-Carbomethoxypropionaldehyde; 3-
CAS Number: 13865-19-5
Empirical Formula (Hill Notation): C5H8O3
Molecular Weight: 116.12
MDL Number: MFCD00082185
Linear Formula: H3COCOCH2CH2CHO
Product Type: Chemical
| assay | 90% |
| bp | 187-188 °C (lit.) |
| density | 1.109 g/mL at 25 °C (lit.) |
| functional group | aldehyde |
| ester | |
| impurities | ≤10% 4-oxobutanoic acid |
| InChI | 1S/C5H8O3/c1-8-5(7)3-2-4- |
| InChI key | DLZVZNAPRCRXEG-UHFFFAOYSA |
| Quality Level | 100  |
| refractive index | n |
| SMILES string | [H]C(=O)CCC(=O)OC |
| storage temp. | 2-8°C |
| Application: | Methyl 4-oxobutanoate may be used as a starting material to synthesize (-)-deoxoprosophylline, a piperidine alkaloid with therapeutic potential. |
| Application: | Methyl 4-oxobutanoate used in asymmetric synthesis: • to produce 1-hydroxymethylpyrrolizid • of (+)-isoretronecanol, (-)-isoretronecanol, (+)-laburnine, and (-)-trachelanthamidine |
| Packaging: | 1, 10 g in glass bottle |
| Symbol |  GHS07 |
| Signal word | Warning |
| Hazard statements | H315 - H319 |
| Precautionary statements | P302 + P352 - P305 + P351 + P338 |
| RIDADR | NA 1993 / PGIII |
| WGK Germany | WGK 3 |
| Flash Point(F) | 187.0 °F |
| Flash Point(C) | 86.1 °C |
| Purity | 90% |
| bp | 187-188 °C (lit.) |
| Density | 1.109 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| Storage Temp. | 2-8°C |
| UNSPSC | 12352100 |