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Butylcyanacetat
Butyl 2-cyanoacetate · BCYA · n-Butylcyanate · BUTYL CYANOACETATE · AButyl cyanoacetate · N-BUTYL CYANOACETATE · BUTYL CYANOACETATE(N-) · n-Butyl a-cyanoacetate
Identifikatoren & physikalische Daten
| CAS No. | 5459-58-5 |
|---|---|
| Summenformel | C7H11NO2 |
| Durchschnittliche Molmasse | 141,17 g/mol |
| Monoisotopische Masse | 141,07897859 g/mol |
| SMILES | CCCCOC(=O)CC#N |
| InChIKey | DJACTCNGCHPGOI-UHFFFAOYSA-N |
| PubChem CID | 79571 |
| ChEMBL | CHEMBL3186378 |
| EC No. | 226-730-1 |
| DTXSID | DTXSID1044439 |
| Lokaler Name | Butylcyanacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 145 |
| Physical Description | Liquid |
| Siedepunkt | 230.7 °C |
| Dichte | 1 |
| Brechungsindex | n20/D 1.425(lit.) |
| Flammpunkt | 189 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 3.06±0.10(Predicted) |
| Farbe | APHA: ≤60 |
| Löslichkeit | IMMISCIBLE |
| InChI | InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3 |
| InChIKey | DJACTCNGCHPGOI-UHFFFAOYSA-N |
| SMILES | C(OCCCC)(=O)CC#N |
| CAS Datenbank | 5459-58-5(CAS DataBase Reference) |
| NIST chemische Informationen | n-Butyl cyanoacetate(5459-58-5) |
| EPA chemische Informationen | Acetic acid, cyano-, butyl ester (5459-58-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 27.3% (15 of 55) of reports.WarningH312 (70.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (72.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (72.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (70.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (70.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 55 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 15 of 55 reports by companies.There are 3 notifications provided by 40 of 55 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, cyano-, butyl esterAcetic acid, 2-cyano-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-cyano-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 09-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/16479Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (70.9%)Skin Irrit. 2 (72.7%)Eye Irrit. 2 (72.7%)STOT SE 3 (70.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3276 6.1/PG 3 |
| Zollcode | 29269090 |
| RTECS-Nr. | AG3692500 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-27-36/37/39 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Butyl cyanoacetate is used as intermediate for numerous organic syntheses, e.g. alpha-cyanoacrylic adhesives. Product Data Sheet