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2-(methylthiomethyl)-3-phenylpropenal
Notes:
Flavouring ingredient
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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): 13-70800 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL
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| CAS Number: | 65887-08-3 |  3D/inchi
|
| % from: | 87.00% | |
| FDA UNII: | XF4D8W6PRJ | |
| Nikkaji Web: | J1.539.985F | |
| MDL: | MFCD01736617 | |
| XlogP3-AA: | 2.30 (est) | |
| Molecular Weight: | 192.28084000 | |
| Formula: | C11 H12 O S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 1374790-21-2 |  3D/inchi
|
| % from: | 13.00% | |
| FDA UNII: | KRO00NB0OL | |
| XlogP3-AA: | 2.30 (est) | |
| Molecular Weight: | 192.28084000 | |
| Formula: | C11 H12 O S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
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 |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 505 2-(methylthiomethyl)-3-phenylpropenal |
| DG SANTE Food Flavourings: | 12.087 2-(methylthiomethyl)-3-phenylpropenal |
| FEMA Number: | 3717 2-(methylthiomethyl)-3-phenylpropenal |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 65887-08-3 ; 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL |
Physical Properties:
| Appearance: | yellow clear viscous liquid (est) |
| Assay: | 98.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.08000 to 1.08500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.987 to 9.028 |
| Refractive Index: | 1.62200 to 1.63200 @ 20.00 °C. |
| Boiling Point: | 87.00 °C. @ 13.00 mm Hg |
| Boiling Point: | 151.00 °C. @ 3.80 mm Hg |
| Flash Point: | 372.00 °F. TCC ( 188.80 °C. ) (est) |
| logP (o/w): | 3.391 (est) |
| Soluble in: | |
| alcohol | |
| fats | |
| water, 385.7 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: green | |
| green weedy broccoli bean green bean | |
| Odor Description: at 0.10 % in dipropylene glycol. | green weedy broccoli green bean |
| vegetable sauerkraut kimchi cabbage onion green onion | |
| Odor Description: at 1.00 %. | vegetative sauerkraut, kimchi, cabbage, soy beans, green onion nuances Mosciano, Gerard, (2009) |
| Flavor Type: vegetable | |
| vegetable sauerkraut kimchi cabbage onion green onion | |
| Taste Description: at 1.00 ppm. | Vegetative sauerkraut, kimchi, cabbage, soy beans, green onion nuances Mosciano, Gerard, (2009) |
| 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 alpha-benzylidene methional usage levels up to: | |||
| not for fragrance use. | |||
| NOEL (No Observed Effect Level): | 1.4 (mg/kg bw per day) | ||
| 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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | 1.00000 | |
| hard candy: | - | - | |
| imitation dairy: | - | 0.50000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | 1.00000 | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | 0.50000 | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 1.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 16204499 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal | |
| Chemidplus: | 0065887083 |
| (Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal | |
| Chemidplus: | 1374790212 |
References:
| (E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 16204499 |
| Pubchem (sid): | 135267706 |
| (Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 20381858 |
| Pubchem (sid): | 163643366 |
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): | HMDB37166 |
| FooDB: | FDB016162 |
| ChemSpider: | View |
| FAO: | 2-(Methylthiomethyl)-3-phenylpropenal |
Potential Blenders and core components note
Potential Uses:
| broccoli | FL | |
| green | FL | |
| herbal | FL | |
| wet fields |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| (Z,E)-2-( | methyl thio) methyl-3-phenyl-2-propen-1-al |
| 2-( | methyl thio) methyl-3-phenyl-2-propen-1-al |
| cis,trans-2-( | methyl thio) methyl-3-phenyl-2-propen-1-al |
| (Z,E)-2-(( | methyl thio)methyl)-3-phenyl-2-propen-1-al |
| 2-(( | methyl thio)methyl)-3-phenyl-2-propen-1-al |
| cis,trans-2-(( | methyl thio)methyl)-3-phenyl-2-propen-1-al |
| (Z,E)-2- | methyl thiomethyl-3-phenyl-2-propen-1-al |
| cis,trans-2- | methyl thiomethyl-3-phenyl-2-propen-1-al |
| 2-( | methyl thiomethyl)-3-phenyl propen-1-al |
| 2-( | methyl thiomethyl)-3-phenyl propenal |
| (Z,E)-2-( | methyl thiomethyl)-3-phenyl-2-propen-1-al |
| cis,trans-2-( | methyl thiomethyl)-3-phenyl-2-propen-1-al |
| (E)-2-( | methylsulfanylmethyl)-3-phenylprop-2-enal |
| 2-( | methylthiomethyl)-3-phenylpropenal |