CAS 2960-66-9 Ethyl (2E)-4-oxo-2-butenoate (HCID 7019541)

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Grundinformationen

CAS: 2960-66-9
Standard-SMILES: CCOC(=O)/C=C/C=O
InChIKey: SDGAEBKMHIPSAC-ONEGZZNKSA-N
Summenformel: C6H8O3
Durchschnittliche Molmasse: 128,13 g/mol
Monoisotopische Masse: 128,04734411

Namen und Bezeichner

Bevorzugter Name: Ethyl (2E)-4-oxo-2-butenoate
IUPAC: ethyl (E)-4-oxobut-2-enoate
Englischer Name: Ethyl trans-4-oxo-2-butenoate
Summenformel: C6H8O3
Molmasse: 128.13

Namen und Synonyme

2960-66-9ethyl (2E)-4-oxo-2-butenoateRefChem:341698Ethyl trans-4-oxo-2-butenoate(E)-Ethyl 4-oxobut-2-enoateEthyl (E)-4-oxobut-2-enoateEthyl 4-oxobut-2-enoate2-Butenoic acid, 4-oxo-, ethyl ester, (2E)-MFCD00236170ethyl (2e)-4-oxobut-2-enoateethyl-(E)-4-oxobutenoateethyl-4-oxo-trans-2-butenoate

Weitere Namen anzeigen

ethyl fumaraldehydateethyl 3-formylacrylateMinodronic Acid Impurity 24trans-4-oxo-2-butenoate, 96%Ethyl trans-4-oxy-2-butenoate

SCHEMBL1138071ethyl (E)-4-oxo-2-butenoateDTXSID501309387AKOS015950671LS-13139(E)-4-oxo-but-2-enoic acid ethyl esterEN300-2008947SCHEMBL1138075

Datenbank-Bezeichner

CAS: 2960-66-9
PubChem CID: 7019541
DTXSID: DTXSID501309387
EC Number: 639-696-1
Nikkaji: J1.819.078H、J623.196I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 126

Physikochemische Eigenschaften

Schmelzpunkt: -9 °C · -9°C
Siedepunkt: 184 · 184-188°C
Dichte: 1 · 1,063 g/cm3
Brechungsindex: 1.455 · 1.4550
Flammpunkt: 68 °C · 68°C
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Wasserlöslichkeit: Slightly soluble in water(2.6 g/L at 25°C).
BRN: 8762336 · 8762336

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H300 (40%): Fatal if swallowed [Danger Acute toxicity, oral]；H301 (60%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (10%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (10%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (30%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 3 (60%)；Skin Corr. 1B (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (20%)；STOT SE 3 (10%)；Aquatic Acute 1 (10%)；Aquatic Chronic 1 (30%)

Sicherheitsdaten

ridadr: 2927
hs_code: 29183000
risk_code: 25-34-43
safety_code: 23-36/37/39-45-24/25

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl trans-4-oxo-2-butenoate is an intermediate used to synthesize pharmaceutically active molecules. It is also used in the asymmetric catalytic alkynylation of acetaldehyde, producing attractive synthons with broad applications, such as (+)-Tetrahydropyrenophorol.