3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-on
ISO-alpha-METHYL IONONE
Grundinformationen
- CAS
127-51-5- Standard-SMILES
CC(=O)/C(C)=C\C1C(C)=CCCC1(C)C- InChIKey
JRJBVWJSTHECJK-LUAWRHEFSA-N- Summenformel
- C14H22O
- Durchschnittliche Molmasse
- 206,32 g/mol
- Monoisotopische Masse
- 206,16706532
Überblick
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Namen und Bezeichner
- Bevorzugter Name
- ISO-alpha-METHYL IONONE
- IUPAC
- (Z)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
- Lokaler Name
- 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-on
- Englischer Name
- alpha-iso-Methylionone
- Summenformel
- C14H22O
- Molmasse
- 206.32
Namen und Synonyme
iso-alpha-methyl iononeRefChem:791515(Z)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one127-51-5Iso-.alpha.-methyl iononeNSC-66432.alpha.-IsomethyliononeSCHEMBL891912NSC66432D913674-(2,6-Trimethyl-2-cyclohexen-1-yl)-3-methyl-3-buten-2-oneISORALDEINE
Weitere Namen anzeigen
METHYL IONONE GAMMA3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONEIsonaline 70α-Isomethylionone3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-onα-CetoneIsonalineFEMA 27143-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEX-2-ENYL)BUT-3-EN-2-ONE
Datenbank-Bezeichner
- CAS
127-51-5
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 318
Experimentelle und physikochemische Eigenschaften
CosmeticsCosmetics ingredient -> Base; Conditioning/Emollient; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)
FragrancesFragrance Ingredient (alpha-iso-Methylionone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.925-0.934
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point238 °C
Refractive Index1.498-1.503
Physical Description
CBI; Liquid; Dry Powder; Liquid
clear, colourless to yellowish liquid
Physikochemische Eigenschaften
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Chemical: 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- 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)
alpha-Isomethylionone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ionones: Human health tier II assessment
Hazard Classes and Categories
Eye irritation - category 2A
Serious eye damage/eye irritation - Category 2B
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 2,500,000 - <4,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household Products
Cosmetics product ingredient: 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (ALPHA-ISOMETHYL IONONE; Methyl ionones)
Information on 407 consumer products that contain alpha-Isomethyl ionone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: ACTIVE
Anwendungen
Beschreibungα-Isomethylionone has a fine violet and orris-like odor. This substance may be synthesized by condensation of citral with methyl ethyl ketone controlling the ratio between the n- and iso-forms; the methyl pseudo-ionone obtained is then subjected to ring closure, using strong alkali and high temperature (thus favoring the formation of the normal α- and β-methylionones) or with quaternary ammonium base (thus favoring the formation of wo-forms); See also monographs of α- and β-ionone and methyl α-, β-, and γ-ionones.
Darstellung
synthetischeBy condensation of citral with methyl ethyl ketone controlling the ratio between the n- and iso-forms; the methyl pseudoionone obtained is then subjected to ring closure, using strong alkali and high temperature (thus favoring the formation of iso-forms); See also monographs of α-, β-, and γ-ionones.
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