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beta-isomethylionone
Notes:
Blends well with woody notes. Gives good body. Flavouring ingredient
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| CAS Number: | 79-89-0 |  3D/inchi
|
| % from: | 50.00% to 75.00% | |
| ECHA EINECS - REACH Pre-Reg: | 201-231-1 | |
| FDA UNII: | MA3RM4FRWI | |
| MDL: | MFCD00086168 | |
| CoE Number: | 650 | |
| XlogP3-AA: | 3.30 (est) | |
| Molecular Weight: | 206.32854000 | |
| Formula: | C14 H22 O | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| Also(can) Contains: | (E)-beta-methyl ionone 15.00% to 45.00% | |
| (E)-alpha-methyl ionone (74-80%) 0.10% to 5.00% | ||
| alpha-isomethyl ionone (90% min.) 1.00% to 10.00% | ||
| pseudomethyl ionone 0.10% to 2.00% | ||
| EFSA/JECFA Comments: | Mixture of E/Z isomers (50 - 70 % (E) and 30 - 50 % (Z)), (EFFA, 2014c). | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 2186 beta-isomethylionone |
| DG SANTE Food Flavourings: | 07.041 beta-isomethyl ionone |
| FEMA Number: | 4151 beta-isomethylionone |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 79-89-0 ; BETA-ISOMETHYLIONONE |
Physical Properties:
| Assay: | 95.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 62.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 301.28 °C. @ 760.00 mm Hg (est) |
| Vapor Pressure: | 0.001000 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w): | 4.008 (est) |
| Soluble in: | |
| alcohol | |
| water, 2.309 mg/L @ 25 °C (est) | |
| Stability: | |
| bath foam | |
| detergent | |
| hair spray | |
| non-discoloring in most media | |
| shampoo | |
| soap | |
Organoleptic Properties:
| Odor Type: floral | |
| woody ambergris waxy orris floral | |
| Odor Description: at 10.00 % in dipropylene glycol. | woody ambergris waxy orris floral Luebke, William tgsc, (1987) |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| 3-Buten-2-one,3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- |
| BOC Sciences |
| For experimental / research use only. |
| 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl) |
| Parchem |
| beta-isomethyl ionone |
Safety Information:
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 > 5000 mg/kg Luebke, William tgsc, (1987) | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 > 5000 mg/kg Luebke, William tgsc, (1987) | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| IFRA Critical Effect: | Dermal sensitization | ||
| IFRA: | View Standard | ||
| View IFRA Standards Library for complete information. | |||
| Please review Amendment 49 IFRA documentation for complete information. | |||
| IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%): | |||
| Category 1: Products applied to the lips | |||
| 5.40 % | |||
| Category 2: Products applied to the axillae | |||
| 1.60 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 32.00 % | |||
| Category 4: Products related to fine fragrance | |||
| 30.00 % | |||
| Category 5: Products applied to the face and body using the hands (palms), primarily leave-on | |||
| Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on | |||
| 7.60 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 7.60 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 7.60 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 7.60 % | |||
| Category 6: Products with oral and lip exposure | |||
| 18.00 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 61.00 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 61.00 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 3.20 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 59.00 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 100.00 % | |||
| Category 10B: Household aerosol/spray products | |||
| 100.00 % | |||
| Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate | |||
| Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure | |||
| 100.00 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 100.00 % | |||
| Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin | |||
| No Restriction | |||
| Notes: | |||
| IFRA FLAVOR REQUIREMENTS: | |||
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards. | |||
| use level in formulae for use in cosmetics: | |||
| 9.3200 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.24 mg/kg/day (IFRA, 2001) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.011 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1000 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 3.00000 | 15.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 2.00000 | 10.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 15.00000 | |
| Processed fruit (04.1): | 2.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 4.00000 | 20.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 2.00000 | 10.00000 | |
| Bakery wares (07.0): | 5.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 1.00000 | 5.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 1.00000 | 5.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 2.00000 | 10.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 3.00000 | 15.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | - | - | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 20.00000 | |
| Ready-to-eat savouries (15.0): | 5.00000 | 25.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 2.00000 | 10.00000 | |
Safety References:
| European Food Safety Athority(EFSA): | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): | |
| Flavouring Group Evaluation 213: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf | |
| Flavouring Group Evaluation 210: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19[1] View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 73, Revision 3 (FGE.73Rev3): Consideration of alicyclic alcohols, aldehydes, acids and related esters evaluated by JECFA (59th and 63rd meeting) structurally related to primary saturated or unsaturated alicyclic alcohols, aldehydes, acids and esters evaluated by EFSA in FGE.12Rev4 (2013) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 9, Revision 5 (FGE.09Rev5): Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical group 8 and 30, and an ester of a phenol derivative from chemical group 25 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 87, Revision 2 (FGE.87Rev2): Consideration of bicyclic secondary alcohols, ketones and related esters evaluated by JECFA (63rd meeting) structurally related to bicyclic secondary alcohols, ketones and related esters evaluated by EFSA in FGE.47Rev1 (2008) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 12, Revision 5 (FGE.12Rev5): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical groups 1, 7 and 8) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 213, Revision 2 (FGE.213Rev2): Consideration of genotoxic potential for a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 79-89-0 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5372195 |
| National Institute of Allergy and Infectious Diseases: | Data |
| SCCNFP: | opinion |
| WGK Germany: | 2 |
| (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one | |
| Chemidplus: | 0000079890 |
References:
| (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 79-89-0 |
| Pubchem (cid): | 5372195 |
| Pubchem (sid): | 135056691 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB31737 |
| FooDB: | FDB008405 |
| Export Tariff Code: | 2914.23.0000 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 3- | buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- |
| delta- | iraldeine |
| beta-iso | methyl ionone |
| delta- | methyl ionone (so called) |
| (3E)-3- | methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one |
| 3- | methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one |
| (E)-3- | methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one |
| gamma- | methyl-beta-ionone |
| iso | methyl-beta-ionone |
| beta-iso | methylionone |
| 4-(2,6,6- | trimethyl-1-cyclohexen-1-yl)-3-methyl-3-buten-2-one |
| 4-(2,6,6- | trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-one |