HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isovelleral
C09692 · ISOVELLERAL · (1as-(1a-alpha,3a-beta,6a-beta,6b-alpha))-rimethyl · cycloprop(e)indene-1a,2(1h)-dicarboxaldehyde,3a,4,5,6,6a,6b-hexahydro-5,5,6b-t · (1aβ,3aα,6aα,6bβ)-3a,4,5,6,6a,6b-Hexahydro-5,5,6b-trimethylcycloprop[e]indene-1a,2(1H)-dicarbaldehyde · Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS,3aS,6aS,6bR)-
Identifikatoren & physikalische Daten
| CAS No. | 37841-91-1 |
|---|---|
| Summenformel | C15H20O2 |
| Durchschnittliche Molmasse | 232,32 g/mol |
| Monoisotopische Masse | 232,14632988 g/mol |
| SMILES | CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1 |
| InChIKey | PJAAESPGJOSQGZ-DZGBDDFRSA-N |
| PubChem CID | 37839 |
| ChEMBL | CHEMBL518292 |
| ChEBI | CHEBI:6070 |
| EC No. | 636-418-0 |
| DTXSID | DTXSID201032002 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 434 |
| Schmelzpunkt | 104.5-105 °C |
| Siedepunkt | 322.8±35.0 °C(Predicted) |
| Dichte | 1.211±0.06 g/cm3(Predicted) |
| Lagerbedingungen | −20°C |
| Löslichkeit | H2O: insolubleH2O: insolubleorganic solvents: soluble |
| Aggregatzustand | solid |
| Farbe | white |
| InChI | 1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 |
| InChIKey | PJAAESPGJOSQGZ-DZGBDDFRSA-N |
| SMILES | [H]C(=O)C1=C[C@]2([H])CC(C)(C)C[C@]2([H])[C@]3(C)C[C@@]13C([H])=O |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | GZ2245000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Isovelleral is an irritant fungal terpenoid that inhibits the TRPV1 channel.