3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-on
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-
Grundinformationen
- CAS
127-51-5- Standard-SMILES
CC(=O)C(C)=CC1C(C)=CCCC1(C)C- InChIKey
JRJBVWJSTHECJK-UHFFFAOYSA-N- Summenformel
- C14H22O
- Durchschnittliche Molmasse
- 206,32 g/mol
- Monoisotopische Masse
- 206,16706532
Überblick
See other relationships...
Namen und Bezeichner
- Bevorzugter Name
- 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-YL)-
- IUPAC
- 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
127-51-53-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one3-BUTEN-2-ONE, 3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-DTXSID7027047MFCD00034582|A-Cetonealpha Isomethyl iononeSCHEMBL160941orb2940246orb3140253AKOS024319121SY057189
Weitere Namen anzeigen
ISORALDEINEMETHYL 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
DB-062592NS00079527F9800474-(2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylbut-3-en-2-one
Datenbank-Bezeichner
- CAS
127-51-5- PubChem CID
- 61073
- DTXSID
DTXSID7027047
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)
Fragrances
Fragrance Ingredient (alpha-iso-Methylionone) -> IFRA transparency List
Fragrance
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.925-0.934
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point238 °C
Refractive Index1.498-1.503
Physical Description
CBI; Liquid; Dry Powder; Liquid
clear, colourless to yellowish liquid
Collision Cross Section155.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7027047]
Physikochemische Eigenschaften
- Siedepunkt
- 121 · 121-122℃ (9 Torr)
- Dichte
- 0.93 g/mL · 0.93 g/mL at 20 °C(lit.)
- Dampfdruck
- 0.22 Pa · 0.22Pa at 20℃
- FEMA
- 2714 · 2714 | ALPHA-ISO-METHYLIONONE
- Brechungsindex
- 1.50188 · 1.50188 (589.3 nm 20℃)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- liquid
- Farbe
- Light orange to Yellow to Green
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. woody violet floral
- Geruchsart
- floral
- Wasserlöslichkeit
- 27.953 mg/L · 27.953mg/L at 25℃
- JECFA Number
- 404 · 404
- Stabilität
- Light Sensitive
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCEPERFUMINGSKIN CONDITIONING
- InChI
- 1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
- InChIKey
- JRJBVWJSTHECJK-PKNBQFBNSA-N
- SMILES
- CC(=O)C(\C)=C\C1C(C)=CCCC1(C)C
- LogP
- 4.288 at · 4.288 at 25℃
- EPA chemische Informationen
- 3 · 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (127-51-5)
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
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 2914.23.0000
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 24/25-36/37
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2
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
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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