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4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)butan-2-on
DIHYDRO ALPHA IONONE · FEMA 3628 · 4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTANONE · DIHYDRO-(A)-IONONE · DIHYDO-ALPHA-IONONE · 7,8-dihydro-α-ionone · 7,8-DIHYDRO-ALPHA-IONONE · DIHYDO-ALPHA-IONONE USP/EP/BP
Identifikatoren & physikalische Daten
| CAS No. | 31499-72-6 |
|---|---|
| Summenformel | C13H22O |
| Durchschnittliche Molmasse | 194,31 g/mol |
| Monoisotopische Masse | 194,16706532 g/mol |
| SMILES | CC(=O)CCC1C(C)=CCCC1(C)C |
| InChIKey | JHJCHCSUEGPIGE-UHFFFAOYSA-N |
| PubChem CID | 35821 |
| ChEMBL | CHEMBL4460864 |
| ChEBI | CHEBI:191058 |
| EC No. | 250-657-4 |
| DTXSID | DTXSID40865599 |
| Lokaler Name | 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)butan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 248 |
| Duftstoffe | Fragrance Ingredient (Dihydro-alpha-ionone) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.919-0.9270.922 g/mL at 20 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 1 ml in 1 ml 80% alcohol (in ethanol) |
| Siedepunkt | 234 °C90 °C0.1 mm Hg(lit.) |
| Brechungsindex | 1.476-1.482n20/D 1.477 |
| Physical Description | colourless to pale yellow, oily liquid |
| Dampfdruck | 1.83-35.4Pa at 20-50℃ |
| FEMA | 3628 | DIHYDRO-ALPHA-IONONE |
| Flammpunkt | 98 °C |
| Aggregatzustand | Liquid |
| Geruch | at 10.00 % in dipropylene glycol. woody floral berry orris powdery violet raspberry fruity |
| Geruchsart | floral |
| JECFA Number | 393 |
| BRN | 2088879 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3 |
| InChIKey | JHJCHCSUEGPIGE-UHFFFAOYSA-N |
| SMILES | CC(=O)CCC1C(C)=CCCC1(C)C |
| LogP (Verteilungskoeffizient) | 4.064 (est) |
| EPA chemische Informationen | 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (31499-72-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 85.9% (237 of 276) of all reports.WarningH315 (14.1%): 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 276 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-Status: Active Update: 19-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/232722-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: Environment tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (14.1%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | EM0535000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Occurrence
Reported found in blackberry, raspberry, tea, peach and green tea.
Herstellung & Synthese
synthetische
By partial hydrogenation of α-ionone.