2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-

HCID 5354677

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Grundinformationen

CAS: 2596-47-6
Standard-SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(C)=O
InChIKey: IHKNVZISLLDMOR-GQCTYLIASA-N
Summenformel: C12H12O5
Durchschnittliche Molmasse: 236,22 g/mol
Monoisotopische Masse: 236,06847348

Überblick

O-acetylferulic acid is a phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. It is a member of phenyl acetates, a member of cinnamic acids and a monomethoxybenzene. It is functionally related to a trans-ferulic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-
IUPAC: (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid
Englischer Name: trans-4-Acetoxy-3-methoxycinnamic acid
Summenformel: C12H12O5
Molmasse: 236.22

Namen und Synonyme

4-Acetoxy-3-methoxycinnamic acid2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-Cinnamic acid, 4-acetoxy-3-methoxy-Cinnamic acid, 4-hydroxy-3-methoxy-, acetateNSC 169572-Propenoic acid, 3-(4-(acetyloxy)-3-methoxyphenyl)-AI3-23455DTXSID6062545RefChem:482046DTXCID3037418636-753-22596-47-6

Weitere Namen anzeigen

Ferulic Acid Impurity 23Ferulic Acid Impurity 213-Methoxy-4-acetoxy-trans-cinnamic acid2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-, (2E)-

3-(4-acetoxy-3-methoxyphenyl)acrylic acidAcetylferulic acid3-Methoxy-4-acetoxycinnamic acid34749-55-8MFCD00014378O-acetylferulic acid(E)-3-(4-acetoxy-3-methoxyphenyl)acrylic acidtrans-4-Acetoxy-3-methoxycinnamic acid

Datenbank-Bezeichner

CAS: 2596-47-6、34749-55-8
PubChem CID: 5354677
DTXSID: DTXSID301205242
ChEMBL: CHEMBL33539
ChEBI: CHEBI:86582
EC Number: 636-753-2
Nikkaji: J1.190.993K、J308.133H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 310

Physikochemische Eigenschaften

Löslichkeit: Dichloromethane; Methanol
Aggregatzustand: Solid
Farbe: Off-white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P351+P338, P330, P337+P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.