Basic information
- CAS
79-89-0- Standard SMILES
CC(=O)C(C)=CC1=C(C)CCCC1(C)C- InChIKey
NSSHGPBKKVJJMM-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Names & identifiers
- Preferred name
- 3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
- IUPAC
- 3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
- English name
- 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)
- Molecular formula
- C14H22O
- Molecular weight
- 206.32
Names & synonyms
79-89-0DTXSID00525443-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-oneRefChem:94765DTXCID7031117Isomethyl-?-ionone3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylbut-3-en-2-oneSCHEMBL1472109AAA07989NS00012706
Show more names
Fema no. 2713delta-IraldeineEinecs 201-231-1B-IsomethyliononeDELTA-METHYLIONONEIsomethyl-β-iononeMETHYL IONONE DELTABETA-ISOMETHYLIONONEiso-Methyl-beta-ionone4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-one
NS00075619
Database identifiers
- CAS
79-89-0
Properties
Computed structural properties
- 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
- 329
Experimental & physicochemical properties
Fragrances
Fragrance Ingredient (iso-Methyl-beta-ionone) -> IFRA transparency List
Fragrance
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble
Soluble (in ethanol)
Physical Description
Liquid
Colourless solid, Warm floral aroma
Physicochemical properties
- Boiling point
- 124 · 124-125 °C(Press: 9 Torr)
- Density
- 0.9355 g/cm3 · 0.9355 g/cm3
- FEMA
- 4151 · 4151 | BETA-ISOMETHYLIONONE
- FLAVIS Number
- 7.041 · 07.041 | beta-Isomethyl ionone
- Odor
- 10 % · at 10.00 % in dipropylene glycol. woody ambergris waxy orris floral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (62.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 226 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
Chemical: 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-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-1-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-1-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)
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: 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
Skin Irrit. 2 (62.8%)
Eye irritation - category 2A
Safety data
- tsca
- TSCA listed
- Signal word
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 9 consumer products that contain Isomethyl-Beta-Ionone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
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-1-cyclohexen-1-yl)-: ACTIVE
Applications
UsesIsomethyl-β-ionone was identified in the composition of mackerel head broth and mackerel bone broth. A volatile flavour compound.
Suppliers9 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
金瓯生物医药（南京）有限公司13000000000 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…