HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 40604Erstellt: 4. November 2026
Austdiol
Austadiol · AUSTDIOL · Austidiol · Austdiol【SMB00005】 · Austdiol >=95% (LC/MS-ELSD) · (7R)-7,8-Dihydro-7α,8β-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carbaldehyde · (7R,8S)-7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carbaldehyde · 6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R,8S)-
https://huagongshe.com/de/chemical/40604
Identifikatoren & physikalische Daten
| CAS No. | 53043-28-0 |
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| Summenformel | C12H12O5 |
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| Durchschnittliche Molmasse | 236,22 g/mol |
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| Monoisotopische Masse | 236,06847348 g/mol |
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| SMILES | CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 |
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| InChIKey | QVMUHZHZYCDMAI-RYUDHWBXSA-N |
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| PubChem CID | 40604 |
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| ChEMBL | CHEMBL1976714 |
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| ChEBI | CHEBI:174211 |
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| EC No. | 803-890-6 |
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| DTXSID | DTXSID70201087 |
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Chemische & physikalische Eigenschaften
| XLogP | -1,2 |
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| Polarare Oberfläche (TPSA) | 83,8 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 497 |
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| Lagerbedingungen | -20°C |
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| Aggregatzustand | solid |
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| Hauptanwendungen | metabolomicsvitamins, nutraceuticals, and natural products |
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| InChI | 1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1 |
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| InChIKey | QVMUHZHZYCDMAI-RYUDHWBXSA-N |
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| SMILES | O1C=C2[C@@H]([C@](C(=O)C(=C2C=C1C)C=O)(O)C)O |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P264, P270, P280, P301+P316, P318, P321, P330, 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. |
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| Hazard Classes and Categories | Acute Tox. 3 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | 3172 |
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| R-Sätze (R) | 60-25 |
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| Gefahrensymbole | T |
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| Sicherheitshinweise (S) | 36/37-45 |
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| Gefahrenklasse | 6.1(b)Acute Tox. 3 OralRepr. 1B |
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| Verpackungsgruppe | III |
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| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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