HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Methylvaleraldehyd
isohexanal · 4-Methyl-1-pentanal · isocaproaldehyde · Hexanal Impurity 7 · Pentanal, 4-methyl- · 4-Methylvaleraldehyd · 4-Methylpentan-1-one · 4-methylvaleraldehyde
Identifikatoren & physikalische Daten
| CAS No. | 1119-16-0 |
|---|---|
| Summenformel | C6H12O |
| Durchschnittliche Molmasse | 100,16 g/mol |
| Monoisotopische Masse | 100,088815 g/mol |
| SMILES | CC(C)CCC=O |
| InChIKey | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| PubChem CID | 129 |
| ChEBI | CHEBI:17998 |
| EC No. | 214-273-0 |
| DTXSID | DTXSID8061509 |
| Lokaler Name | 4-Methylvaleraldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 48 |
| Physical Description | Solid |
| Kovats Retention Index | 71410381039 |
| Schmelzpunkt | -72.5°C (estimate) |
| Siedepunkt | 128-135℃ |
| Dichte | 0.8079 (estimate) |
| Brechungsindex | 1.4076 (estimate) |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Henry-Konstante | 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| LogP (Verteilungskoeffizient) | 1.777 (est) |
| EPA chemische Informationen | Pentanal, 4-methyl- (1119-16-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
4-methylvaleraldehyde is an intermediate used in the synthesis of Pregabalin (P704800) and related compounds.