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5α-Androst-16-en-3α-ol
ANDROSTENOL · 5α-Androst-16-en-3α-ol · OCCLESTEROL · Oxtersterol · 5α-Androstenol · androst-16-en-3-ol · Androstenol (3-alpha) · 5a-androst-16-en-3a-ol
Identifikatoren & physikalische Daten
| CAS No. | 1153-51-1 |
|---|---|
| Summenformel | C19H30O |
| Durchschnittliche Molmasse | 274,4 g/mol |
| Monoisotopische Masse | 274,22966558 g/mol |
| SMILES | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 |
| InChIKey | KRVXMNNRSSQZJP-PHFHYRSDSA-N |
| PubChem CID | 101989 |
| ChEMBL | CHEMBL142348 |
| ChEBI | CHEBI:40933 |
| EC No. | 214-573-1 |
| DTXSID | DTXSID2075394 |
| Lokaler Name | 5α-Androst-16-en-3α-ol |
Chemische & physikalische Eigenschaften
| XLogP | 5,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 427 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202] |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 142.75 °C140-141 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 374.1±42.0 °C(Predicted) |
| Dichte | 1.037±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Löslichkeit | DMF: 20 mg/ml,DMSO: 10 mg/ml,Ethanol: 30 mg/ml |
| Aggregatzustand | A crystalline solid |
| pKa (Säurekonstante) | 14.84±0.60(Predicted) |
| Geruch | at 100.00 %. animal musk natural |
| Geruchsart | musk |
| Biologische Quelle | synthetic (organic) |
| Merck | 13,644 |
| InChI | 1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1 |
| InChIKey | KRVXMNNRSSQZJP-PHFHYRSDSA-N |
| SMILES | C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2 |
| LogP (Verteilungskoeffizient) | 6.030 (est) |
| CAS Datenbank | 1153-51-1(CAS DataBase Reference) |
| EPA chemische Informationen | Androst-16-en-3-ol, (3.alpha.,5.alpha.)- (1153-51-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.Not ClassifiedAggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Weitere Sicherheitsinformationen | IMAP assessments - Androst-16-en-3-ol, (3.alpha.,5.alpha.)-: Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5ALPHA-ANDROST-16-EN-3ALPHA-OL is an alcohol derivative and can be used as a pharmaceutical intermediate.