HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-
(Z)-3-aminobut-2-enoate · (Z)-ETHYL 3-AMINOBUT-2-ENOATE · Ethyl (2Z)-3-amino-2-butenoate · AURORA KA-7376 · Ethyl 3-aMinocroton · 3-amino-2-hexenoate · ETHYL 3-AMINOCROTONA · Impurity of nifedipine
Identifiers & Physical Properties
| CAS No. | 626-34-6 |
|---|---|
| Molecular formula | C6H11NO2 |
| Average molar mass | 129.16 g/mol |
| SMILES | CCOC(=O)/C=C(/C)N |
| InChIKey | YPMPTULBFPFSEQ-PLNGDYQASA-N |
| PubChem CID | 643756 |
Chemical & Physical Properties
| XLogP | 1 |
|---|---|
| Topological polar surface area | 52.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 129 |
| Melting point | 33-35 °C (lit.) |
| Boiling point | 210-215 °C (lit.) |
| Density | 1.022 g/mL at 25 °C (lit.) |
| Refractive index | 1.4990 |
| Flash point | 207 °F |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (acidity coefficient) | 5.32±0.70(Predicted) |
| Appearance | Off-white to light yellow 35°C Liquid |
| Solubility | Soluble in water (26 g/L) (25°C). |
| Sensitivity | Air & Moisture Sensitive & Hygroscopic |
| BRN | 471284 |
| InChI | InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4- |
| InChIKey | YPMPTULBFPFSEQ-PLNGDYQASA-N |
| SMILES | C(OCC)(=O)/C=C(\N)/C |
| LogP (partition coefficient) | 0.390 (est) |
| CAS DataBase Reference | 626-34-6(CAS DataBase Reference) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H314-H335 |
| GHS precautionary statements | P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Hazard symbols | C |
| Risk statements (R) | 34-36/37 |
| Safety statements (S) | 26-27-28-36/37/39-45 |
| UN transport number | UN 3263 8/PG 2 |
| Water hazard class (WGK) | 3 |
| Hazard class | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Packing group | III |
| Customs code | 29224999 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| Regulatory information | 2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3263 8/PG 2 |
| Customs code | 29224999 |
| Risk statements (R) | 34-36/37 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | C |
| Safety statements (S) | 26-27-28-36/37/39-45 |
| Hazard class | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H314-H335 |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
Applications & Uses
Uses
Ethyl 3-aminocrotonate, is used as an intermediate in organic synthesis. It is also used as an active ingredient in pharmaceutical synthesis and feed auxiliary agent. It is also used as an active pharmaceutical intermediate.