4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one

HCID 14121CAS 1080-12-2

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Grundinformationen

Standard-SMILES: COc1cc(C=CC(C)=O)ccc1O
InChIKey: AFWKBSMFXWNGRE-UHFFFAOYSA-N
Summenformel: C11H12O3
Durchschnittliche Molmasse: 192,21 g/mol
Monoisotopische Masse: 192,07864424

Überblick

vanillylidene acetone has been reported in Fibraurea tinctoria and Curcuma longa with data available.

Namen und Bezeichner

Bevorzugter Name: 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one
IUPAC: 4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one

Namen und Synonyme

DTXSID2061480dehydrozingerol4-hydroxy-3-methoxybenzalacetoneMethyl-3-methoxy-4-hydroxystyryl ketoneMMHSKRefChem:912190DTXCID20331044-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-oneVanillidene acetoneVanillylidene acetone3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-, (3E)-SCHEMBL498224

Weitere Namen anzeigen

SCHEMBL2832718SCHEMBL30310276AFWKBSMFXWNGRE-UHFFFAOYSA-NDB-040801NS000214981-(4-Hydroxy-3-methoxyphenyl)-1-buten-3-one4-(4-hydroxy-3-methoxy-phenyl)but-3-en-2-one1-(3'-methoxy-4'-hydroxyphenyl)-1-butene-3-one

Datenbank-Bezeichner

CAS: 1080-12-2
PubChem CID: 14121
DTXSID: DTXSID2061480
EC Number: 214-096-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 223

Experimentelle und physikochemische Eigenschaften

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.