CAS 84508-55-4|Ethyl acetoacetate-13C4
| Common Name | Ethyl acetoacetate-13C4 | ||
|---|---|---|---|
| CAS Number | 84508-55-4 | Molecular Weight | 134.11200 |
| Density | 1.052 g/mL at 25ºC | Boiling Point | 181ºC(lit.) |
| Molecular Formula | C6H10O3 | Melting Point | -43ºC(lit.) |
| MSDS | ChineseUSA | Flash Point | 184 °F |
| Symbol | GHS07 | Signal Word | Warning |
Names
| Name | Ethyl 3-oxobutanate(1,2,3,4-13C4) |
|---|---|
| Synonym | More Synonyms |
Ethyl acetoacetate-13C4 BiologicalActivity
| Description | Ethyl acetoacetate-13C4 is the 13C labeled Ethyl acetoacetate[1]. Ethyl acetoacetate (Ethyl acetylacetate) is an ester widely used as an intermediate in the synthesis of many varieties of compounds[2][3][4]. Ethyl acetoacetate is an inhibitor of bacterial biofilm[5]. |
|---|---|
| Related Catalog | Research Areas >>OthersSignaling Pathways >>Anti-infection >>Bacterial |
| In Vitro | Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs[1]. |
| References | [1]. Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53(2):211-216. [2]. Rao M.Uppu, et al. Enantioselective catalytic asymmetric hydrogenation of ethyl acetoacetate in room temperature ionic liquids. Biochemical and Biophysical Research Communications. 1996 Dec; 229(3):764-769. [3]. Leo F. Salter, et al. A dual‐frequency Belousov Zhabotinskii oscillating reaction with ethyl acetoacetate as organic substrate. substrate. International Journal of Chemical Kinetics. 1982. 14(8), 815–821. [4]. Iqbal S, et al. 2-Oxo-1,2,3,4-tetrahydropyrimidines Ethyl Esters as Potent β- Glucuronidase Inhibitors: One-pot Synthesis, In vitro and In silico Studies. Med Chem. 201814(8):818-830. [5]. Horne SM, et al. Acetoacetate and ethyl acetoacetate as novel inhibitors of bacterial biofilm. Lett Appl Microbiol. 2018 Apr66(4):329-339. |
Chemical & Physical Properties
| Density | 1.052 g/mL at 25ºC |
|---|---|
| Boiling Point | 181ºC(lit.) |
| Melting Point | -43ºC(lit.) |
| Molecular Formula | C6H10O3 |
| Molecular Weight | 134.11200 |
| Flash Point | 184 °F |
| Exact Mass | 134.07600 |
| PSA | 43.37000 |
| LogP | 0.52860 |
| Index of Refraction | n20/D 1.419(lit.) |
| InChIKey | XYIBRDXRRQCHLP-XMUWKQMQSA-N |
| SMILES | CCOC(=O)CC(C)=O |
Safety Information
| Symbol | GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H315-H319-H335 |
| Precautionary Statements | P261-P305 + P351 + P338 |
| Hazard Codes | Xi: Irritant; |
| Risk Phrases | R36/37/38 |
| Safety Phrases | 26-36 |
| RIDADR | UN 1993 / PGIII |
Synonyms
| Ethyl acetoacetate-1,2,3,4-13C4 |
| Ethyl 3-oxo(13C4)butanoate |
| MFCD00083958 |
