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2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyd
1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl- · β-Homocyclocitral · FEMA 3474 · B-HOMOCYCLOCITRAL · beta-Homocyclocitral · 2,6,6-trimethyl-1-cyclohexene-1-acetaldehyd · β-Homocyclocitra · Ethyl ring high citral
Identifikatoren & physikalische Daten
| CAS No. | 472-66-2 |
|---|---|
| Summenformel | C11H18O |
| Durchschnittliche Molmasse | 166,26 g/mol |
| Monoisotopische Masse | 166,1357652 g/mol |
| SMILES | CC1=C(CC=O)C(C)(C)CCC1 |
| InChIKey | VHTFHZGAMYUZEP-UHFFFAOYSA-N |
| PubChem CID | 61124 |
| ChEMBL | CHEMBL3184950 |
| ChEBI | CHEBI:171820 |
| EC No. | 207-454-0 |
| DTXSID | DTXSID0047088 |
| Lokaler Name | 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 211 |
| Duftstoffe | Fragrance Ingredient (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.873-0.885 (20 °C)0.941 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in water, soluble in fatMiscible at room temperature (in ethanol) |
| Siedepunkt | 58.00 to 59.00 °C. @ 760.40 mm Hg58 °C (0.4 mm Hg)58-59 °C/0.4 mmHg (lit.) |
| Brechungsindex | 1.480-1.487n20/D 1.485(lit.) |
| Physical Description | A clear, colourless to pale yellow liquidherbaceous aroma. |
| Schmelzpunkt | 58-59° |
| FEMA | 3474 | 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE |
| Flammpunkt | 191 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | liquid |
| Geruch | at 10.00 % in dipropylene glycol. camphoreous cooling woody medicinal oily berry orris soapy |
| Geruchsart | camphoreous |
| Biologische Quelle | synthetic |
| JECFA Number | 978 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3 |
| InChIKey | VHTFHZGAMYUZEP-UHFFFAOYSA-N |
| SMILES | [H]C(=O)CC1=C(C)CCCC1(C)C |
| LogP (Verteilungskoeffizient) | 3.94 |
| EPA chemische Informationen | 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl- (472-66-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1442 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (97.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| 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
Verwenden
2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde can be used as a starting material to prepare: (±)-Aeginetolide by oxidation in the presence of meta-chloroperoxybenzoic acid (m-CPBA). (±)-Dihydroactinidiolide (a C11-terpenic lactone) via dehydration of key intermediate aeginetolide. It can also be used as a key intermediate to synthesize drimane-related sesquiterpenes and substituted retinoic acid analogs.