Methyl Ferulate

HCID 5357283CAS 22329-76-6

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Grundinformationen

Standard-SMILES: COC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: AUJXJFHANFIVKH-GQCTYLIASA-N
Summenformel: C11H12O4
Durchschnittliche Molmasse: 208,21 g/mol
Monoisotopische Masse: 208,07355886

Überblick

Trans-methylferulate is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of guaiacols, a methyl ester and a cinnamate ester. It is functionally related to a trans-ferulic acid.

Namen und Bezeichner

Bevorzugter Name: Methyl Ferulate
IUPAC: methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Englischer Name: (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid methyl este
Summenformel: C11H12O4
Molmasse: 208.21

Namen und Synonyme

Methyl ferulateFerulic acid methyl ester2309-07-12-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl estertrans-Ferulic acid methyl estermethyl trans-ferulateMethyl ferulate, (E)-Y98BUA66RXmethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatemethyl (E)-4-hydroxy-3-methoxycinnamateNSC-74548Methyl 4'-hydroxy-3'-methoxycinnamate

Weitere Namen anzeigen

FERULIC ACID ETHYL ESTER2-Propenoic aBUTTPARK 121\04-55Methyl(E)-ferulateRARECHEM AL BI 0735Acrylic acid methyl este(E)-Ferulic acid methyl esterETHYL 4-HYDROXY-3-METHOXYCINMATE

Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylatemethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoateDTXSID801347441RefChem:42725DTXCID301776166methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate22329-76-6methyl 4-hydroxy-3-methoxycinnamate

Datenbank-Bezeichner

CAS: 22329-76-6、2309-07-1
PubChem CID: 5357283
DTXSID: DTXSID701377891
ChEMBL: CHEMBL32969
ChEBI: CHEBI:67379
UNII: Y98BUA66RX
EC Number: 606-986-4、681-842-1
Nikkaji: J101.772A、J62.860C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 237

Experimentelle und physikochemische Eigenschaften

LogP1.2

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-65 °C(lit.)
Siedepunkt: 164 · 164-166 °C0.5 mm Hg(lit.)
Dichte: 1.204 · 1.204±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 8.88 · 8.88±0.18(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.