Delta-Tocotrienol

HCID 5282350CAS 25612-59-3

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Grundinformationen

Standard-SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: ODADKLYLWWCHNB-LDYBVBFYSA-N
Summenformel: C27H40O2
Durchschnittliche Molmasse: 396,6 g/mol
Monoisotopische Masse: 396,30283051

Namen und Bezeichner

Bevorzugter Name: Delta-Tocotrienol
IUPAC: (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Englischer Name: tocotrienol, delta
Summenformel: C27H40O2
Molmasse: 396.61

Namen und Synonyme

delta-Tocotrienol25612-59-3Tocotrienol, delta1SRB74OWSIDTXSID30180288(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-olJ17.358DCHEBI:332762H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,8-DIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol

Weitere Namen anzeigen

D-D-TOCOTRIENOLTOCOTRIENOL, D-DELTA-δ-TocotrienoD-δ-Tocotrienol(R)-δ-TocotrienolD-delta- Tocotrienol(-)-delta-TocotrienolDeltadelta-tocotrienol

(2R)-2,8-dimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-2R,8-dimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-olDELTA TOCOTRIENOLRefChem:585693DTXCID40102779607-758-78-Methyltocotrienol

Datenbank-Bezeichner

CAS: 25612-59-3
PubChem CID: 5282350
DTXSID: DTXSID30180288
ChEMBL: CHEMBL121305
ChEBI: CHEBI:33276
UNII: 1SRB74OWSI
EC Number: 607-758-7
Nikkaji: J17.358D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 8,6
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 9
Schwere Atome: 29
Formalladung: 0
Komplexität: 596

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

2985

3072.7

Physikochemische Eigenschaften

Siedepunkt: 517.3 · 517.3±39.0 °C(Predicted)
Dichte: 0.968 · 0.968±0.06 g/cm3(Predicted)
storage temp.: 20 °C · −20°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Liquid
pka: 10.69 · 10.69±0.40(Predicted)
Farbe: Pale Yellow to Orange
Biologische Quelle: rice
Stabilität: Light Sensitive
Major Application: pharmaceutical (small molecule)vitamins, nutraceuticals, and natural products
InChIKey: ODADKLYLWWCHNB-LDYBVBFYSA-N
SMILES: [C@@]1(C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)OC2=C(C)C=C(O)C=C2CC1
LogP: 9.84 · 9.840 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (104 of 104) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 104 of 104 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 104 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 104 of 104 reports by companies.；There are 0 notifications provided by 0 of 104 reports by companies with hazard statement code(s).；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.

Gefahrenhinweise

Regulatory InformationDirective (EC) No 46/2002

Hazard Classes and CategoriesNot Classified

Regulatorische Informationen

Regulatory InformationDirective (EC) No 46/2002

Sicherheitsdaten

wgk: 2
hs_code: 29061990
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular；Membrane

Anwendungen

Verwendenδ-Tocotrienol is a natural substance with vitamin E activity. It can work as an antioxidant. It inhibits the growth of human breast cancer cells.