Grundinformationen
- Standard-SMILES
CCCCOC(=O)CC#N- InChIKey
DJACTCNGCHPGOI-UHFFFAOYSA-N- Summenformel
- C7H11NO2
- Durchschnittliche Molmasse
- 141,17 g/mol
- Monoisotopische Masse
- 141,07897859
Namen und Bezeichner
- Bevorzugter Name
- Butyl cyanoacetate
- IUPAC
- butyl 2-cyanoacetate
- Lokaler Name
- Butylcyanacetat
- Englischer Name
- n-Butyl cyanoacetate
- Summenformel
- C7H11NO2
- Molmasse
- 141.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
5459-58-5- PubChem CID
- 79571
- DTXSID
DTXSID1044439- ChEMBL
CHEMBL3186378- UNII
- F9H6L20VOH
- EC Number
- 226-730-1
- Nikkaji
- J134.026C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 50,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 145
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Siedepunkt
- 230.7 °C · 230.7 °C
- Dichte
- 1 · 1
- Brechungsindex
- 20 · n20/D 1.425(lit.)
- Flammpunkt
- 189 °F · 189 °F
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- clear liquid
- pka
- 3.06 · 3.06±0.10(Predicted)
- Farbe
- 60 · APHA: ≤60
- Wasserlöslichkeit
- 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 · 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 und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 27.3% (15 of 55) of reports.
Warning
H312 (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 exposure; Respiratory 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.
Gefahrenhinweise
Regulatory Information
Chemical: Acetic acid, cyano-, butyl ester
Acetic 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/16479
Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Regulatorische Informationen
Regulatory Information
Chemical: Acetic acid, cyano-, butyl ester
Acetic 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/16479
Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- RTECS-Nr.
- AG3692500
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information
Miscellaneous Manufacturing
Acetic acid, 2-cyano-, butyl ester: ACTIVE
Anwendungen
VerwendenButyl cyanoacetate is used as intermediate for numerous organic syntheses, e.g. alpha-cyanoacrylic adhesives. Product Data Sheet
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