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1,1,1-Trimethoxypentan
TRIMETHYL ORTHOVALERATE · trimethyl-valerate · TRIMETHYL-2-VALERATE · 1,1,1-Trimethoxypent · TriMethyl orthovalerat · trimethyl protoglutate · 1,1,1-TRIMETHOXYPENTANE · 1,1,1-trimethoxy-pentan
Identifikatoren & physikalische Daten
| CAS No. | 13820-09-2 |
|---|---|
| Summenformel | C8H18O3 |
| Durchschnittliche Molmasse | 162,23 g/mol |
| Monoisotopische Masse | 162,12559444 g/mol |
| SMILES | CCCCC(OC)(OC)OC |
| InChIKey | XUXVVQKJULMMKX-UHFFFAOYSA-N |
| PubChem CID | 83755 |
| EC No. | 237-496-5 |
| DTXSID | DTXSID4065654 |
| Lokaler Name | 1,1,1-Trimethoxypentan |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 81,1 |
| Siedepunkt | 164-166 °C (lit.) |
| Dichte | 0.941 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.408-1.41 |
| Flammpunkt | 41 °C |
| Lagerbedingungen | Flammables area |
| Löslichkeit | Chloroform (Slightly), DMSO, Methanol (Slightly) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Merck | 14,9717 |
| BRN | 1739200 |
| Stabilität | Unstable in acidic solution, Unstable In Acidic Solution |
| InChI | 1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3 |
| InChIKey | XUXVVQKJULMMKX-UHFFFAOYSA-N |
| SMILES | CCCCC(OC)(OC)OC |
| CAS Datenbank | 13820-09-2(CAS DataBase Reference) |
| NIST chemische Informationen | Pentane, 1,1,1-trimethoxy-(13820-09-2) |
| EPA chemische Informationen | Pentane, 1,1,1-trimethoxy- (13820-09-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 55 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1993 |
| Zollcode | 29159000 |
| R-Sätze (R) | 36/37/38-10-36/38 |
| Gefahrensymbole | Xi,F |
| Sicherheitshinweise (S) | 37/39-26-16-36 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Trimethyl orthovalerate is used in the synthesis of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as human adenosine A3 receptor ligands. It can also be used as a precursor to prepare N-sulfonyl and N-sulfinyl imines and imidates.