Articles:
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alpha-isomethylionyl acetate
Notes:
Flavouring ingredient for candies etc.
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 68555-61-3 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-olacetate
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| CAS Number: | 68555-61-3 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 271-437-4 | |
| FDA UNII: | 65HMI3WU1Q | |
| Nikkaji Web: | J309.198H | |
| XlogP3-AA: | 4.20 (est) | |
| Molecular Weight: | 250.38162000 | |
| Formula: | C16 H26 O2 | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
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: | 1410 alpha-isomethylionyl acetate |
| FEMA Number: | 3845 alpha-isomethylionyl acetate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 68555-61-3 ; ALPHA-ISOMETHYLIONYL ACETATE |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 94.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.93000 to 0.94000 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.739 to 7.822 |
| Refractive Index: | 1.47000 to 1.48000 @ 20.00 °C. |
| Boiling Point: | 90.00 °C. @ 1.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.001000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | >1 ( Air = 1 ) |
| Flash Point: | 210.00 °F. TCC ( 98.89 °C. ) |
| logP (o/w): | 5.824 (est) |
| Soluble in: | |
| alcohol | |
| water, 0.1544 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: floral | |
| powdery violet woody vetiver fruity floral | |
| Odor Description: at 10.00 % in dipropylene glycol. | powdery violet woody vetiver fruity floral |
| powdery woody fruity floral | |
| Odor Description: at 1.00 % in ethyl alcohol. | Powdery, perfumey, woody with fruity and floral nuances. It has an interesting floral character on dry down Mosciano, Gerard P&F 25, No. 1, 49, (2000) |
| Flavor Type: woody | |
| woody powdery floral violet berry cherry licorice candy | |
| Taste Description: at 1.00 - 20.00 ppm. | Woody, powdery, floral with ionone and berry nuances. It has a lingering cherry-red licorice-candy aftertaste Mosciano, Gerard P&F 25, No. 1, 49, (2000) |
| Odor and/or flavor descriptions from others (if found). | |
| Bedoukian Research | |
| alpha-ISOMETHYL IONYL ACETATE ≥94.0%, Kosher | |
| Odor Description: | A soft violet, vetiver acetate odor Interesting floral character on dry down. Also can be used for woody, fruity notes. |
| Taste Description: | woody powdery Used for powdery, perfumery notes and for woody notes in flavors. |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-olacetate |
| Parchem |
| methyl ionyl acetate |
Safety Information:
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
| 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 | |||
| Recommendation for methyl ionyl acetate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 18 | |||
| Click here to view publication 18 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.15000 | 3.00000 | |
| beverages(nonalcoholic): | 0.05000 | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 0.50000 | 5.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.10000 | 2.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.10000 | 2.00000 | |
| fruit ices: | 0.07000 | 1.50000 | |
| gelatins / puddings: | 0.20000 | 2.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.25000 | 4.00000 | |
| imitation dairy: | 0.10000 | 2.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | 0.10000 | 2.00000 | |
| meat products: | - | - | |
| milk products: | 0.10000 | 2.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 0.12000 | 2.50000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 68555-61-3 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 6437467 |
| National Institute of Allergy and Infectious Diseases: | Data |
| [(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate | |
| Chemidplus: | 0068555613 |
References:
| [(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 6437467 |
| Pubchem (sid): | 135064767 |
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): | HMDB37631 |
| FooDB: | FDB016747 |
| Export Tariff Code: | 2915.39.9500 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| blackberry | FR | |
| blueberry | FR | |
| cherry | FR | |
| floral | FR | |
| licorice red licorice | FL | |
| raspberry | FR | |
| strawberry | FR | |
| tomato | FL | |
| vetiver | FR | |
| woody | FR |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 3- | buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate |
| 1,2- | dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl) propen-1-yl acetate |
| 1,2- | dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)propen-1-yl acetate |
| methyl a-ionylacetate | |
| alpha-iso | methyl ionyl acetate |
| alpha-iso- | methyl ionyl acetate |
| [(E)-3- | methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate |
| methyl-a-ionyl acetate | |
| alpha-iso | methylionyl acetate |
| iso | methylionyl acetate, a- |