Completing data — usually done within a minute
Basic information
- CAS
127-51-5- Standard SMILES
CC(=O)C(C)=CC1C(C)=CCCC1(C)C- InChIKey
JRJBVWJSTHECJK-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Overview
See other relationships...
Names & identifiers
- Preferred 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
Names & synonyms
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
Show more names
DB-062592NS00079527F9800474-(2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylbut-3-en-2-one
Database identifiers
- CAS
127-51-5- PubChem CID
- 61073
- DTXSID
DTXSID7027047
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 318
Experimental & physicochemical properties
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
Safety & regulation
GHS classification
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)
Hazard information
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
Chemistry & industry
Uses & manufacturing
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
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
Related reactions
1 records
Compound notes
Loading…