HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methyl-3-hexen-2-on
5-Methyl-3-hexene-2-one · FEMA 3409 · filbert hexenone · 3-Hexen-2-one, 5-Me · 5-methyl-3-hexen-2-on · 3-HEXAN-2-ONE,5-METHYL · 5-METHYLHEX-3-EN-2-ONE · 5-Methyl-3-hexen-2-one
Identifikatoren & physikalische Daten
| CAS No. | 5166-53-0 |
|---|---|
| Summenformel | C7H12O |
| Durchschnittliche Molmasse | 112,17 g/mol |
| Monoisotopische Masse | 112,088815 g/mol |
| SMILES | CC(=O)C=CC(C)C |
| InChIKey | IYMKNYVCXUEFJE-UHFFFAOYSA-N |
| PubChem CID | 21244 |
| EC No. | 225-950-5 |
| DTXSID | DTXSID1063726 |
| Lokaler Name | 5-Methyl-3-hexen-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 101 |
| Dichte | 0.838-0.8430.85 g/mL at 25 °C (lit.) |
| Löslichkeit | insoluble in waterMiscible at room temperature (in ethanol) |
| Siedepunkt | 77.5 °C (50 mm Hg)157°C |
| Brechungsindex | 1.437-1.441n20/D 1.44(lit.) |
| Physical Description | clear colourless liquidpungent metalic odour |
| FEMA | 3409 | 5-METHYL-3-HEXEN-2-ONE |
| Flammpunkt | 118 °F |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Geruch | at 100.00 %. sweet berry cheese |
| Geruchsart | fruity |
| JECFA Number | 1132 |
| InChI | 1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+ |
| InChIKey | IYMKNYVCXUEFJE-SNAWJCMRSA-N |
| SMILES | CC(C)\C=C\C(C)=O |
| LogP (Verteilungskoeffizient) | 1.44 |
| CAS Datenbank | 5166-53-0(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Hexen-2-one, 5-methyl- (5166-53-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]H319 (85.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (85.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]H332 (12.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 303 reports by companies from 4 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) |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Acute Tox. 4 (100%)Acute Tox. 3 (100%)Eye Irrit. 2 (85.5%)Acute Tox. 3 (85.5%)Acute Tox. 4 (12.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1992 3/PG 3 |
| Zollcode | 2914199090 |
| RTECS-Nr. | MP8750000 |
| R-Sätze (R) | 10-20/21/22-24-20/22 |
| Gefahrensymbole |
Anwendungen & Verwendung
Occurrence
Reported found in roasted filberts, green tea, cooked and roasted shrimp.
Verwenden
5-Methyl-3-hexen-2-one was used in combinatorial synthesis of mercaptoketones and mercaptoalcohols.