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2-isobutyl-4,6-dimethyldihydro-1,3,5-dithiazine and 4-isobutyl-2,6-dimethyldihydro-1,3,5-dithiazine (mixture)
Notes:
Used as a food additive [EAFUS] Isol. from dried squid aroma Isol. from dried squid aroma
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Penta International Corporation Chemistry innovation At Penta, our products and services help businesses do business better. For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes. US Email: Technical Services US Email: Sales US Voice: (973) 740-2300 US Fax: (973) 740-1839 Product(s): 09-40000 2(4)-ISOBUTYL-4(2)-6-DIMETHYLDIHYDRO(4H)-1,3,5-DITHIAZINE
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| CAS Number: | 101517-87-7 |  3D/inchi
|
| FDA UNII: | YOR3E7P831 | |
| MDL: | MFCD10000649 | |
| XlogP3-AA: | 3.80 (est) | |
| Molecular Weight: | 205.38743000 | |
| Formula: | C9 H19 N S2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 101517-86-6 |  3D/inchi
|
| FDA UNII: | ES2CZM828N | |
| Molecular Weight: | 205.38743000 | |
| Formula: | C9 H19 N S2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | At least 64 % 2-isobutyl-4,6-dimethyl and 18 % 4-Isobutyl-2,6-dimethyl; sec. components at least 13 % 2,4,6-trimethyl-; 2,4-diisobutyl-6-methyl-; 2,6-dimethyl-4-butyldihydro-1,3,5-dithiazine; substituted 1,3,5-thiadiazine.(EFFA, 2011h). Mixture of diastereoisomers, each of them racemic (EFFA,2013b). At least 64 % 2-isobutyl-4,6-dimethyl and 18 % 4-Isobutyl-2,6-dimethyl; secondary components at least 13%: 2,4,6-trimethyl-; 2,4-diisobutyl-6-methyl-; 2,6-dimethyl-4-butyldihydro-1,3,5-dithiazine; substituted 1,3,5-thiadiazine (EFFA, 2011c). | |
Category: flavoring 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 |
| JECFA Food Flavoring: | 1046 2-isobutyl-4,6-dimethyldihydro-1,3,5-dithiazine and 4-isobutyl-2,6-dimethyldihydro-1,3,5-dithiazine (mixture) |
| DG SANTE Food Flavourings: | 15.079 2-isobutyl-4,6-dimethyldihydro-1,3,5-dithiazine and 4-isobutyl-2,6-dimethyldihydro-1,3,5-dithiazine (mixture) |
| FEMA Number: | 3781 |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 977161-98-0 ; 2(4)-ISOBUTYL-4(2),6-DIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 82.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.96100 to 0.96700 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.996 to 8.046 |
| Refractive Index: | 1.48800 to 1.49200 @ 20.00 °C. |
| Boiling Point: | 104.00 to 115.00 °C. @ 2.50 mm Hg |
| Boiling Point: | 298.00 to 300.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.001000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 278.00 °F. TCC ( 136.67 °C. ) |
| logP (o/w): | 1.896 (est) |
| Soluble in: | |
| alcohol | |
| water, 1562 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: nutty | |
| roasted cocoa peanut nutty | |
| Odor Description: at 0.10 % in dipropylene glycol. | roasted cocoa peanut |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavoring agents | ||
| Recommendation for 2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | .10 (μg/capita/day) | ||
| Threshold of Concern: | 90 (μg/person/day) | ||
| Structure Class: | III | ||
| 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: 16 | |||
| Click here to view publication 16 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.50000 | 5.00000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | 0.50000 | 5.00000 | |
| cheese: | - | - | |
| chewing gum: | 1.00000 | 20.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.50000 | 5.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.50000 | 5.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.50000 | 5.00000 | |
| milk products: | 0.50000 | 1.00000 | |
| nut products: | 0.50000 | 5.00000 | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | 0.50000 | 5.00000 | |
| soft candy: | 0.50000 | 5.00000 | |
| soups: | 0.10000 | 2.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
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 21, Revision 1 (FGE.21Rev1): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 Miscellaneous substances from chemical group 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 21, Revision 3 (FGE.21Rev3): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 21, Revision 4 (FGE.21Rev4): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 21, Revision 5 (FGE.21Rev5): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 9, Revision 6 (FGE.09Rev6): 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 | |
| EPI System: | View |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 529056 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane | |
| Chemidplus: | 0101517877 |
| 2,4-dimethyl-6-(2-methylpropyl)-1,3,5-dithiazinane | |
| Chemidplus: | 0101517866 |
References:
| 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 529056 |
| Pubchem (sid): | 11076991 |
| 2,4-dimethyl-6-(2-methylpropyl)-1,3,5-dithiazinane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 71587382 |
| Pubchem (sid): | 163641164 |
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): | HMDB40335 |
| FooDB: | FDB020060 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| chocolate | FL | |
| peanut | FL |
Occurrence (nature, food, other): note
| squid dried squid Search Picture |
Synonyms:
| 2-iso | butyl-4,6-dimethyl-1,3,5-dithiazinane |
| 2-iso | butyl-4,6-dimethyldihydro-1,3,5-dithiazine and 4-isobutyl-2,6-dimethyldihydro-1,3,5-dithiazine (mixture) |
| 2-iso | butyl-4,6-dimethyldihydro-4h-1,3,5-dithiazine |
| 2(4)-iso | butyl-4(2)-6-dimethyldihydro(4H)-1,3,5-dithiazine |
| 2(4)-iso | butyl-4(2),6-dimethyldihydro-4H-1,3,5-dithiazine |
| dihydro-2-isobutyl-4,6-dimethyl-4H-1,3,5-dithiazine + dihydro-6-isobutyl-2,4-dimethyl-4H-1,3,5-dithiazine | |
| 4,6- | dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane |
| dimethylisobutyldihydro-1,3,5-dithiazine |