Articles:
3-buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
Notes:
None found
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 79-70-9 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 201-220-1 | |
| FDA UNII: | Search | |
| Nikkaji Web: | J1.653.769A | |
| XlogP3-AA: | 3.20 (est) | |
| Molecular Weight: | 206.32854000 | |
| Formula: | C14 H22 O | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| EFSA/JECFA Comments: | Mixture of E/Z isomers (50 - 70 % (E) and 30 - 50 % (Z)), (racemate) (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 |
| DG SANTE Food Flavourings: | 07.200 4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)but-3-en-2-one |
Physical Properties:
| Appearance: | pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.92400 to 0.93600 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.689 to 7.788 |
| Refractive Index: | 1.49300 to 1.50400 @ 20.00 °C. |
| Boiling Point: | 97.00 to 98.00 °C. @ 2.00 mm Hg |
| Boiling Point: | 293.00 to 295.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.002000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 260.00 °F. TCC ( 126.67 °C. ) |
| logP (o/w): | 4.345 (est) |
| Soluble in: | |
| alcohol | |
| water, 2.98 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: floral | |
| Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity: | 264 hour(s) at 100.00 % |
| fresh sweet violet berry woody powdery | |
| Odor Description: at 10.00 % in dipropylene glycol. | fresh sweet violet berry woody powdery Luebke, William tgsc, (1985) |
| Flavor Type: floral | |
| floral berry fruity jammy tropical violet woody powdery | |
| Taste Description: | floral berry fruity jammy tropical violet woody powdery Luebke, William tgsc, (1985) |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
|
S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. | |
| 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| 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 | |||
| maximum skin levels for fine fragrances: | |||
| 0.0200 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). (IFRA, 2001) | |||
| Recommendation for beta-irone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 0.1000 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0025 mg/kg/day (IFRA, 2001) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 4900 (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): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 20.00000 | 100.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
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 | |
| 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): | 79-70-9 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5375215 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| (E)-4-(2,5,6,6-tetramethyl-1-cyclohexenyl)but-3-en-2-one | |
| Chemidplus: | 0000079709 |
References:
| Leffingwell: | Chirality or Article |
| (E)-4-(2,5,6,6-tetramethyl-1-cyclohexenyl)but-3-en-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 79-70-9 |
| Pubchem (cid): | 5375215 |
| Pubchem (sid): | 135058668 |
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 |
| HMDB (The Human Metabolome Database): | Search |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
Potential Uses:
| chanel #5 | ||
| cologne | FR | |
| herbal | FR | |
| orris | FR | |
| woody | FR |
Occurrence (nature, food, other): note
| found in nature |
Synonyms:
| 3- | buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- |
| beta- | irone |
| 2- | methyl-9-apo-b-caroten-9-one |
| 5- | methyl-beta-ionone |
| (E)-4-(2,5,6,6- | tetramethyl-1-cyclohexenyl)but-3-en-2-one |
| (3E)-4-[2,5,6,6- | tetramethyl-1-cyclohexenyl]-3-buten-2-one |
| 4-(2,5,6,6- | tetramethylcyclohex-1-en-1-yl)but-3-en-2-one |