| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 13925-07-0 |
| ECHA EC Number: | 237-694-1 |
| FDA UNII: | R182EY5L8C |
| CoE Number: | 727 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | 3,5-cocoa pyrazine |
| InChI : | InChI=1/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 |
| Std.InChI: | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 |
| InChIKey : | JZBCTZLGKSYRSF-UHFFFAOYAR |
| Std.InChIKey: | JZBCTZLGKSYRSF-UHFFFAOYSA-N |
| SMILES : | CCC1=NC=C(N=C1C)C |
| Molar Refractivity : | 41.63 ± 0.3 cm3 (est) |
| Parachor : | 347.4 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.501 ± 0.02 (est) |
| Surface Tension : | 36.6 ± 3.0 dyne/cm (est) |
| Density : | 0.964 ± 0.06 g/cm3 (est) |
| Polarizability : | 16.50 ± 0.5 10-24cm3 (est) |
| 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: | 776 2-ethyl-3,5-dimethylpyrazine |
| DG SANTE Food Flavourings: | 14.024 2-ethyl-3,5-dimethylpyrazine |
| FEMA Number: | 3150 2-ethyl-3,5-dimethylpyrazine |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 13925-07-0 ; 3-ETHYL-2,6-DIMETHYLPYRAZINE |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 180.00 to 182.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.814000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 156.00 °F. TCC ( 68.89 °C. ) |
| logP (o/w): | 1.457 (est) |
| Soluble in: | |
| alcohol | |
| water | |
| water, 1473 mg/L @ 25 °C (est) | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| 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: | |
| gavage-rat LD50 [sex: M,F] 504 mg/kg (Posternak et al., 1975) oral-rat LD50 456 mg/kg Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 3,5-cocoa pyrazine usage levels up to: | |||
| 0.1000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.30 (μg/capita/day) | ||
| Structure Class: | II | ||
| 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: 4 | |||
| Click here to view publication 4 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 5.00000 | |
| fruit ices: | - | 5.00000 | |
| gelatins / puddings: | - | 5.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) on a request from the Commission related to Flavouring Group Evaluation 17 (FGE.17): Pyrazine derivatives from chemical group 24 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 50 (FGE.50): Consideration of pyrazine derivatives evaluated by JECFA (57th meeting) structurally related to pyrazine derivatives evaluated by EFSA in FGE.17 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 17, Revision 1 (FGE.17Rev1): Pyrazine derivatives from chemical group 24 - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) [1] View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 17, Revision 2 (FGE.17Rev2): Pyrazine derivatives from chemical group 24 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 50, Revision 1 (FGE.50Rev1): Consideration of pyrazine derivatives evaluated by JECFA (57th meeting) structurally related to pyrazine derivatives evaluated by EFSA in FGE.17Rev2 (2010) View page or View pdf |
| Safety and efficacy of pyrazine derivatives including saturated ones belonging to chemical group 24 when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):13925-07-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :26334 |
| National Institute of Allergy and Infectious Diseases:Data |
| 2-ethyl-3,5-dimethylpyrazine |
| Chemidplus:0013925070 |
| 2-ethyl-3,5-dimethylpyrazine | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 13925-07-0 |
| Pubchem (cid): | 26334 |
| Pubchem (sid): | 134990417 |
| Flavornet: | 13925-07-0 |
| Pherobase: | View |
| (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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB40299 |
| FooDB: | FDB020021 |
| YMDB (Yeast Metabolome Database): | YMDB01441 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| barley roasted barley Search Trop Picture | |
| chicory root Search Trop Picture | |
| coffee Search PMC Picture | |
| lavender oil spike spain @ 0.019% Data GC Search Trop Picture | |
| peanut roasted peanut Search Trop Picture | |
| potato Search Trop Picture | |
| rice cakes PbMd Search PMC Picture | |
| rum Search PMC Picture | |
| tea leaf Search Trop Picture | |
| whiskey Search Picture |
| 3,5- | cocoa pyrazine |
| 3,5- | dimethyl-2-ethylpyrazine |
| 2,6- | dimethyl-3-ethyl pyrazine |
| 2,6- | dimethyl-3-ethylpyrazine |
| 3- | ethyl-2,6-dimethyl pyrazine |
| 3- | ethyl-2,6-dimethylpyrazine |
| 2- | ethyl-3,5-dimethyl pyrazine |
| 2- | ethyl-3,5-dimethyl-pyrazine |
| 2- | ethyl-3,5-dimethylpyrazine |
| pyrazine, 2-ethyl-3,5-dimethyl- | |
| pyrazine, 2,6-dimethyl-3-ethyl- | |
| pyrazine, 3,5-dimethyl-2-ethyl- |
| US Patents:3,952,024 - Furfurylthioacetone |
| US Patents:Certain 2,5-dimethyl-3-thiopyrazines |
