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3-Methylcyclopentan-1,2-dion
MCP · 1,2-Cyclopentanedione, 3-methyl- · MAPLE LACTONE · 2-HYDROXY-3-METHYL-2-CYCLOPENTEN-1-ONE · FEMA 2700 · 3-METHYLCYCLOPENTANE-1,2-DIONE · 2-HYDROXY-3-METHYL-2-CYCLOPENTENONE · 3-Methylcyclopenta-1,2-dione
Identifikatoren & physikalische Daten
| CAS No. | 765-70-8 |
|---|---|
| Summenformel | C6H8O2 |
| Durchschnittliche Molmasse | 112,13 g/mol |
| Monoisotopische Masse | 112,0524295 g/mol |
| SMILES | CC1CCC(=O)C1=O |
| InChIKey | OACYKCIZDVVNJL-UHFFFAOYSA-N |
| PubChem CID | 61209 |
| ChEMBL | CHEMBL371371 |
| ChEBI | CHEBI:173373 |
| EC No. | 212-154-8 |
| DTXSID | DTXSID3047716 |
| Lokaler Name | 3-Methylcyclopentan-1,2-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 137 |
| Stoffklassen | Other Classes -> Aliphatic Ketones, Other |
| Duftstoffe | Fragrance Ingredient (3-Methylcyclopentane-1,2-dione) -> IFRA transparency List |
| Schmelzpunkt | 106.5 - 107 °C104-108 °C(lit.) |
| Physical Description | Off-white crystalline powder[Alfa Aesar MSDS]Solid |
| Siedepunkt | 170.05°C (rough estimate) |
| Dichte | 1.0795 (rough estimate) |
| Brechungsindex | 1.4550 (estimate) |
| FEMA | 2700 | METHYLCYCLOPENTENOLONE |
| Flammpunkt | 100 °C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Powder |
| Farbe | White to off-white |
| Geruch | at 10.00 % in dipropylene glycol. sweet caramel maple sugar coffee woody |
| Geruchsart | caramellic |
| JECFA Number | 418 |
| BRN | 2076520 |
| InChI | 1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 |
| InChIKey | OACYKCIZDVVNJL-UHFFFAOYSA-N |
| SMILES | CC1CCC(=O)C1=O |
| LogP (Verteilungskoeffizient) | 0.04 |
| CAS Datenbank | 765-70-8(CAS DataBase Reference) |
| NIST chemische Informationen | 1,2-Cyclopentanedione, 3-methyl-(765-70-8) |
| EPA chemische Informationen | 1,2-Cyclopentanedione, 3-methyl- (765-70-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99% (206 of 208) of all reports.Not ClassifiedAggregated GHS information provided per 208 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2-Cyclopentanedione, 3-methyl-1,2-Cyclopentanedione, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29142900 |
| R-Sätze (R) | 36/37/38-43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-36/37-26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Methylcyclopentenolone has a sweet flavor somewhat similar to licorice.
Occurrence
Reported formed during the dry distillation of wood; found also in the corresponding tar oil; identified in fenugreek. Also reported found in black currants, onion, wheat bread, cured and cooked pork, beer, cocoa, coffee, barley, filbert, almond, sukiyaki, licorice, dried bonito and roasted chicory root
Herstellung & Synthese
synthetische
Sublimes and distills at atmospheric pressure with decomposition.