CAS 63968-74-1 (2E)-4-methoxybut-2-enoic acid (HCID 15302979)

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Grundinformationen

CAS: 63968-74-1
Standard-SMILES: COC/C=C/C(=O)O
InChIKey: ZOJKRWXDNYZASL-NSCUHMNNSA-N
Summenformel: C5H8O3
Durchschnittliche Molmasse: 116,11 g/mol
Monoisotopische Masse: 116,04734411

Namen und Bezeichner

Bevorzugter Name: (2E)-4-methoxybut-2-enoic acid
IUPAC: (E)-4-methoxybut-2-enoic acid
Englischer Name: (2E)-4-Methoxy-2-butenoic Acid
Summenformel: C5H8O3
Molmasse: 116.12

Namen und Synonyme

63968-74-1(2e)-4-methoxybut-2-enoic acidRefChem:396630825-421-4(E)-4-methoxybut-2-enoic acid4-methoxycrotonic acid(2E)-4-Methoxy-2-butenoic Acid75933-65-24-methoxybut-2-enoic acidMFCD03789599(E)-4-Methoxy-2-butenoic AcidSCHEMBL41825

Weitere Namen anzeigen

ZOJKRWXDNYZASL-NSCUHMNNSA-N2-Butenoicacid,4-Methoxy-,(E)-2-Butenoic acid, 4-methoxy-, (2E)-

(E)-4-methoxybut-2-enoicacidE-4-Methoxy-but-2-enoic acidAS-53760CS-0100437EN300-157783SCHEMBL22660275AKOS011627518AT33512

Datenbank-Bezeichner

CAS: 63968-74-1
PubChem CID: 15302979
EC Number: 825-421-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 95

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-67 °C
Siedepunkt: 248.3 · 248.3±23.0 °C(Predicted)
Dichte: 1.098 · 1.098±0.06 g/cm3(Predicted)
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.37 · 4.37±0.10(Predicted)
Farbe: Pale Yellow
InChI: InChI=1S/C5H8O3/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+
InChIKey: ZOJKRWXDNYZASL-NSCUHMNNSA-N
SMILES: C(O)(=O)/C=C/COC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, 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 2 reports by companies from 2 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.