Triacetylresveratrol

HCID 5962587

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Grundinformationen

CAS: 42206-94-0
Standard-SMILES: CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Summenformel: C20H18O6
Durchschnittliche Molmasse: 354,4 g/mol
Monoisotopische Masse: 354,1103383

Überblick

Acetic acid [4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] ester is a stilbenoid.

Namen und Bezeichner

Bevorzugter Name: Triacetylresveratrol
IUPAC: [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] acetate
Englischer Name: Acetyl-trans-resveratrol
Summenformel: C20H18O6
Molmasse: 354.35

Namen und Synonyme

triacetylresveratrol[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] acetate(4-((E)-2-(3,5-diacetyloxyphenyl)ethenyl)phenyl) acetateRefChem:899014695-560-142206-94-0trans-Resveratrol triacetateTriacetyl resveratrol(E)-5-(4-ACETOXYSTYRYL)-1,3-PHENYLENE DIACETATE5-(4-Acetoxystyryl)-1,3-phenylene diacetate3,4',5-Triacetoxy-trans-stilbeneMFCD01546481

Weitere Namen anzeigen

Resveratrol triacetateAcethyl ResveratrolResveratrol, TriacetylResveratrol 3,5,4'-triacetateTriacetylresveratrol, ≥ 98.0%3,5,4'-Tri-O-acetylresveratrolResveratrol Triacetate ImpurityACETYL TRANS-RESVERATROL 42206-94-0

4-[(E)-2-(3,5-Diacetoxyphenyl)vinyl]phenyl acetate5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]-1,3-Benzenediol-1,3-diacetate[4-[(E)-2-(3,5-diacetoxyphenyl)vinyl]phenyl] acetateAcetyl ResveratrolTriacetyl Resveratrol; 3,4',5-Triacetoxy-trans-stilbene; 3,5,4'-Tri-O-acetylresveratrol; 5-[(1E)-2-[4-(Acetyloxy)phenyl]ethenyl]-1,3-benzenediol1,3-Diacetate; Resveratrol 3,5,4'-triacetate;Spectrum5_000404SCHEMBL717979SPECTRUM1504041

Datenbank-Bezeichner

CAS: 42206-94-0
PubChem CID: 5962587
DTXSID: DTXSID50873903
ChEMBL: CHEMBL597744
ChEBI: CHEBI:113531
EC Number: 695-560-1
Nikkaji: J3.571.110D、J711.381A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 8
Schwere Atome: 26
Formalladung: 0
Komplexität: 508

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 2 Einträge

170.97 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

171.1 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 117 to · 117.0 to 121.0 °C
Siedepunkt: 504.8 · 504.8±50.0 °C(Predicted)
Dichte: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: room temp
Löslichkeit: 18 mg/mL · DMSO: ≥18mg/mL
Aggregatzustand: White powder
Farbe: white to tan
Stabilität: 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 1 month.
Major Application: metabolomicsvitamins, nutraceuticals, and natural products
Kosmetik-Inhaltsstoffe Funktionen: SKIN CONDITIONINGSKIN PROTECTING
InChI: InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4+
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
SMILES: C1(OC(=O)C)=CC(/C=C/C2=CC=C(OC(C)=O)C=C2)=CC(OC(=O)C)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.