ChemicalBook--->CAS DataBase List--->127-51-5

127-51-5

127-51-5 Structure

127-51-5 Structure
IdentificationBack Directory
[Name]

ALPHA-ISO-METHYLIONONE
[CAS]

127-51-5
[Synonyms]

α-Cetone
FEMA 2714
NSC 66432
ISORALDEINE
IRISANTHEME
Isonaline 70
ALPHA-CETONE
Methyl lonone
CETONE, ALPHA
g-Methylionone
alpha-IsoMethy
CETONE ALPHA LG
METHYLIONON ALPHA
3-methyl-4-(2,6,6
α-Isomethylionone
a-Isomethylionone
METHYL IONONE GAMMA
Cetone Alpha (tech)
Iso-Methyl ionone 70
8-Methyl-alpha-ionone
METHYL IONONE A, GAMMA
Methyl-alpha-isoionone
ISOMETHYL-ALPHA-IONONE
ISOMETHYL IONONE ALPHA
ALPHA-ISO-METHYLIONONE
METHYL IONONE ALPHA ISO
iso-alpha-methyl ionone
alpha-Ionone, isomethyl-
METHYL IONONE GAMMA REGULAR
METHYL IONONE ALPHA ISO SUPER
3-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEX-2-ENYL)BUT-3-EN-2-ONE
4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-methyl-3-buten-2-one
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-butene-2-one
3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEX-1-YL)-3-BUTEN-2-ONE
3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-on
4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-METHYL-3-BUTEN-2-ONE
3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE
3-Methyl-4-(2,6,6-triMethylcyclohex-2-en-1-yl)but-3-en-2-one
3-BUTEN-2-ONE, 3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)
(E)-3-METHYL-4-(2,6,6-TRIMETHYL-CYCLOHEX-2-ENYL)-BUT-3-EN-2-ONE
3-Methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one , tech
(E)-3-Methyl-4-(2,6,6-triMethylcyclohex-2-en-1-yl)but-3-en-2-one
(3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
4-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)-3-METHYLBUT-3-EN-2-ONE, TECH.
alpha-Isomethylionone 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
[EINECS(EC#)]

204-846-3
[Molecular Formula]

C14H22O
[MDL Number]

MFCD00034582
[MOL File]

127-51-5.mol
[Molecular Weight]

206.32
Chemical PropertiesBack Directory
[Boiling point ]

121-122℃ (9 Torr)
[density ]

0.93 g/mL at 20 °C(lit.)
[vapor pressure ]

0.22Pa at 20℃
[FEMA ]

2714
[refractive index ]

1.50188 (589.3 nm 20℃)
[storage temp. ]

room temp
[solubility ]

Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
[form ]

liquid
[color ]

Light orange to Yellow to Green
[Odor]

at 10.00 % in dipropylene glycol. woody violet floral
[Odor Type]

floral
[Water Solubility ]

27.953mg/L at 25℃
[JECFA Number]

404
[Stability:]

Light Sensitive
[Major Application]

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care
[Cosmetics Ingredients Functions]

FRAGRANCE
PERFUMING
SKIN 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+
[Contact allergens]

As a fragrance allergen, a-isomethylionone has to be mentioned by name in cosmetics within the EU.
[InChIKey]

JRJBVWJSTHECJK-PKNBQFBNSA-N
[SMILES]

CC(=O)C(\C)=C\C1C(C)=CCCC1(C)C
[LogP]

4.288 at 25℃
[EPA Substance Registry System]

3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (127-51-5)
Safety DataBack Directory
[Symbol(GHS) ]

Environment (GHS09)
GHS09
[Signal word ]

Warning
[Hazard statements ]

H411
[Precautionary statements ]

P273-P391-P501
[Hazard Codes ]

Xi
[Risk Statements ]

43
[Safety Statements ]

24/25-36/37
[RIDADR ]

UN1230 - class 3 - PG 2 - Methanol, solution
[WGK Germany ]

2
[TSCA ]

TSCA listed
[HS Code ]

2914.23.0000
[REACH Registrations]

Active
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Aquatic Chronic 2
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Citral-->PSEUDOIONONE
[Preparation Products]

Tabanone
Hazard InformationBack Directory
[Description]

α-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.
[Chemical Properties]

α-Isomethylionone has a fine violet and orris-like odor.
[Uses]

ALPHA-ISO-METHYLIONONE is widely used in the formulation of daily chemical and food flavorings. GB 2760-1996 stipulates that it is a permitted food flavoring, mainly used in the formulation of raspberry and other types of flavorings.
[Definition]

ChEBI: 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a sesquiterpenoid.
[Preparation]

By 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.
[Flammability and Explosibility]

Notclassified
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