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(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-on
beta-Ionone · OIL · (E)-β-Ionone · IONONE BETA · B-IONONE · trans-beta-Ionone · trans-β-Ionone · FEMA 2595
Identifikatoren & physikalische Daten
| CAS No. | 14901-07-6 |
|---|---|
| Summenformel | C13H20O |
| Durchschnittliche Molmasse | 192,3 g/mol |
| Monoisotopische Masse | 192,15141526 g/mol |
| SMILES | CC(=O)/C=C/C1=C(C)CCCC1(C)C |
| InChIKey | PSQYTAPXSHCGMF-BQYQJAHWSA-N |
| PubChem CID | 638014 |
| ChEMBL | CHEMBL559945 |
| ChEBI | CHEBI:32325 |
| EC No. | 201-224-3 |
| DTXSID | DTXSID4021769 |
| Lokaler Name | (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 292 |
| Duftstoffe | Fragrance Ingredient ((E)-.beta.-Ionone) -> IFRA transparency ListFragrance Ingredient (beta-Ionone) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 4.0 at 25 °C |
| Geruch | Warm woody, dry, and fruity odorOdor reminiscent of cedar woodviolet-like upon dilution |
| Geschmack | Woody, berry, floral, green and fruity |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.9462 (NTP, 1992) - Less dense than waterwill float0.9461 at 20/4 °C0.940-0.9470.945 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Color/Form | Colorless to pale, straw-colored liquid |
| Löslichkeit | Slightly soluble (NTP, 1992)In water, 169 mg/L at 25 °CSoluble in alcohol, most fixed oils, propylene glycol. Insoluble in glycerinMiscible with absolute alcohol. Soluble in 2 to 3 parts of 70% alcohol, ether, chloroform, benzene. Very slightly soluble in water. /mixed ionone isomers/soluble in alcohol, propylene glycol, most fixed oilsinsoluble in glycerol and water1 ml in 3 ml 70% alcohol (in ethanol)0.11g/l insolubleSoluble in water (0.11 mg/mI at 20°C). |
| Flammpunkt | greater than 235 °F (NTP, 1992)> 113 °C (> 235 °F) - closed cup230 °F |
| Siedepunkt | 284 °F at 18 mmHg (NTP, 1992)271 °C at 760 mm HgPale yellow to yellow liquidSpecific gravity: 0.933-0.937 25/25 °CBoiling point: 126-128 °C at 12 mm Hg /mixed ionone isomers/266.00 to 269.00 °C. @ 760.00 mm Hg239 °C126-128 °C12 mm Hg(lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Schmelzpunkt | -49°C |
| Dampfdruck | <1 hPa (25 °C) |
| FEMA | 2595 | BETA-IONONE |
| Brechungsindex | n20/D 1.52(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Oil |
| Farbe | Clear Colorless to Light Yellow |
| Geruch | at 10.00 % in dipropylene glycol. dry powdery floral woody orris berry seedy |
| Geruchsart | floral |
| JECFA Number | 389 |
| Merck | 14,5056 |
| BRN | 1909544 |
| Henry-Konstante | 1.2×100 mol/(m3Pa) at 25℃, Fichan et al. (1999) |
| Dielektrizitätskonstante | 12.0(20℃) |
| Stabilität | Light Sensitive |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMINGASTRINGENT |
| InChI | 1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ |
| InChIKey | PSQYTAPXSHCGMF-BQYQJAHWSA-N |
| SMILES | O=C(C)\C=C\C1=C(CCCC1(C)C)C |
| LogP (Verteilungskoeffizient) | 4 at 25℃ |
| CAS Datenbank | 79-77-6(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-(79-77-6) |
| EPA chemische Informationen | .beta.-Ionone (79-77-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.2% (40 of 1855) of reports.H411 (97.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1855 reports by companies from 8 notifications to the ECHA C&L Inventory.H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard] |
|---|---|
| Regulatorische Informationen | Chemical: 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-Regulation (EC) No 1831/2003 (amended)3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 14-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13900beta-Ionone: Does not have an individual approval but may be used under an appropriate group standard3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Ionones: Human health tier II assessment |
| Brandpotenzial | Combustible liquid. |
| Gesundheitsgefahren | ACUTE/CHRONIC HAZARDS: Toxic. May cause allergic reaction. (NTP, 1992) |
| FDA-Anforderungen | beta-Ionone is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and b) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. |
Anwendungen & Verwendung
Verwenden
An aroma compound commonly found in essential oils such as rose oil. β-Lonone is an important fragrance chemical used in perfumery. β-Ionone is effective in the chemoprevention of rat mammary carcinogenesis.