Tachysterol

HCID 9547230CAS 115-61-7

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Grundinformationen

Standard-SMILES: CC1=C(/C=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIKey: XQFJZHAVTPYDIQ-LETJEVNCSA-N
Summenformel: C28H44O
Durchschnittliche Molmasse: 396,6 g/mol
Monoisotopische Masse: 396,33921603

Namen und Bezeichner

Bevorzugter Name: Tachysterol
IUPAC: (1S)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Englischer Name: (6E,22E)-(3R)-9,10-secoergosta-5(10),6,8,22-tetraen-3-ol
Summenformel: C28H44O
Molmasse: 396.65

Namen und Synonyme

Tachysteroltachysterol2Tachysterin2TACHYSTEROL 2UNII-9SOR58S8QJ(6E,22E)-(3R)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol9SOR58S8QJTACHYSTEROL [MI]EINECS 204-096-7DTXSID401019014(6E,22E)-(3S)-9,10-seco-5(10),6,8,22-ergostatetraen-3-ol9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol, (3.beta.,6E,22E)-

Weitere Namen anzeigen

Tachysterol (>Tachysterol (>90%)Ergocalciferol Impurity 5Ergocalciferol EP Impurity EErgocalciferol EP Impurity E (Tachysterol)(6E,22E)-9,10-Secoergosta-5(10),6,8,22-tetrene-3β-ol(6E,22E)-9,10-Secoergosta-5(10),6,8,22-tetraen-3β-ol

ERGOCALCIFEROL IMPURITY E [EP IMPURITY]3-CYCLOHEXEN-1-OL, 3-((1E)-2-((1R,3AR,7AR)-2,3,3A,6,7,7A-HEXAHYDRO-7A-METHYL-1-((1R,2E,4R)-1,4,5-TRIMETHYL-2-HEXEN-1-YL)-1H-INDEN-4-YL)ETHENYL)-4-METHYL-, (1S)-ERGOCALCIFEROL IMPURITY E (EP IMPURITY)RefChem:187113DTXCID8014770129,10-SECOERGOSTA-5(10),6,8,22-TETRAEN-3-OL, (3BETA,6E,22E)-9061-77-2PROVITAMIN D

Datenbank-Bezeichner

CAS: 115-61-7、9061-77-2
PubChem CID: 9547230
DTXSID: DTXSID401019014
UNII: 9SOR58S8QJ
EC Number: 204-096-7
Nikkaji: J5.270A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 7,2
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 6
Schwere Atome: 29
Formalladung: 0
Komplexität: 691

Experimentelle und physikochemische Eigenschaften

LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D2 and derivatives [ST0301]

Physikochemische Eigenschaften

Schmelzpunkt: 25 °C · <25 °C
Siedepunkt: 460.3 °C · 460.3°C (rough estimate)
Dichte: 0.9784 · 0.9784 (rough estimate)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: -20 °C, · -20°C, protect from light, stored under nitrogen
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Hexane (Slightly), Methanol (Slightly)
Aggregatzustand: Oil to Solid
pka: 14.84 · 14.84±0.60(Predicted)
Farbe: Colourless to Yellow
Stabilität: Light Sensitive, Temperature Sensitive

Sicherheit und Regulatorisches

Gefahrenhinweise

Regulatory InformationTachysterol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.