2-(methyl thio) methyl-2-butenal
2-(methylthio)methyl-2-butenal

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  40878-72-6 2-(Methylthio)methyl-2-butenal

Name: 2-(methylsulfanylmethyl)but-2-enal CAS Number: 40878-72-6 3D/inchi ECHA EINECS - REACH Pre-Reg: 255-126-0 FDA UNII: L3MY5L63PW CoE Number: 11549 XlogP3-AA: 1.00 (est) Molecular Weight: 130.20990000 Formula: C6 H10 O S NMR Predictor: Predict (works with chrome, Edge or firefox) Name: (E)-2-(methylsulfanylmethyl)but-2-enal CAS Number: 40878-72-6 (E) 3D/inchi FDA UNII: Search Nikkaji Web: J294.777C XlogP3-AA: 1.00 (est) Molecular Weight: 130.20990000 Formula: C6 H10 O S NMR Predictor: Predict (works with chrome, Edge or firefox) Name: (Z)-2-(methylsulfanylmethyl)but-2-enal CAS Number: 40878-72-6 (Z) 3D/inchi FDA UNII: L3MY5L63PW XlogP3-AA: 1.00 (est) Molecular Weight: 130.20990000 Formula: C6 H10 O S NMR Predictor: Predict (works with chrome, Edge or firefox) EFSA/JECFA Comments: Substance from FGE.225 40%-70% (E)-isomer and 30-60% (Z)-isomer 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: 470 2-(methylthio)methyl-2-butenal DG SANTE Food Flavourings: 12.079 2-(methylthio)methyl-2-butenal FEMA Number: 3601 2-(methylthio)methyl-2-butenal FDA: No longer provide for the use of these seven synthetic flavoring substances FDA Mainterm (SATF): 40878-72-6 ; 2-((METHYLTHIO)METHYL)-2-BUTENAL   Physical Properties: Appearance: pale yellow clear liquid (est) Assay: 99.00 to 100.00 Food Chemicals Codex Listed: No Specific Gravity: 0.98200 to 0.98700 @ 25.00 °C. Pounds per Gallon - (est).: 8.171 to 8.213 Refractive Index: 1.52280 to 1.53280 @ 20.00 °C. Boiling Point: 77.00 °C. @ 5.00 mm Hg Vapor Pressure: 0.090000 mmHg @ 25.00 °C. (est) Flash Point: 213.00 °F. TCC ( 100.56 °C. ) logP (o/w): 1.368 (est) Soluble in:   fats   water, 8089 mg/L @ 25 °C (est) Insoluble in:   water   Organoleptic Properties: Odor Type: sulfurous burnt sulfurous cooked cabbage onion cooked onion Odor Description:at 0.10 % in propylene glycol. burnt matches cooked cabbage roasted onion Odor and/or flavor descriptions from others (if found).   Cosmetic Information: None found   Suppliers: BOC Sciences For experimental / research use only. 2-(Methylthio)methyl-2-butenal DeLong Chemicals America 2-(Methylthio) methyl-2-butenal Parchem 2-(methyl thio) methyl-2-butenal   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-(methyl thio) methyl-2-butenal usage levels up to:   not for fragrance use.   Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (μg/capita/day) Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/day) Modified Theoretical Added Maximum Daily Intake (mTAMDI): 280 (μg/person/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: 12 Click here to view publication 12   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: - 0.50000 hard candy: - - imitation dairy: - - instant coffee / tea: - - jams / jellies: - - meat products: - - milk products: - - nut products: - - other grains: - - poultry: - - processed fruits: - - processed vegetables: - - reconstituted vegetables: - 1.00000 seasonings / flavors: - - snack foods: - 1.00000 soft candy: - - soups: - 0.50000 sugar substitutes: - - sweet sauces: - -   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): 0.35000 1.00000 Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.04000 0.40000 Edible ices, including sherbet and sorbet (03.0): 0.50000 2.00000 Processed fruit (04.1): 0.20000 - Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.20000 0.50000 Confectionery (05.0): 0.50000 1.00000 Chewing gum (05.3): 1.00000 - Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.61000 1.00000 Bakery wares (07.0): 0.73000 1.10000 Meat and meat products, including poultry and game (08.0): 0.55000 3.32000 Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.06000 0.10000 Eggs and egg products (10.0): - - Sweeteners, including honey (11.0): - - Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.15000 1.00000 Foodstuffs intended for particular nutritional uses (13.0): - - Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.50000 1.00000 Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.15000 0.50000 Ready-to-eat savouries (15.0): 0.10000 0.28000 Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.35000 1.00000   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): Scientific Opinion on Flavouring Group Evaluation 201 Revision 2 (FGE.201Rev2): 2-alkylated, aliphatic, acyclic alpha,beta-unsaturated aldehydes and precursors, with or without additional double-bonds, from chemical subgroup 1.1.2 of FGE.19 View page or View pdf Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5 View page or View pdf 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 :62912 National Institute of Allergy and Infectious Diseases:Data WGK Germany:3 2-(methylsulfanylmethyl)but-2-enal Chemidplus:0040878726 (E)-2-(methylsulfanylmethyl)but-2-enal (Z)-2-(methylsulfanylmethyl)but-2-enal   References:   2-(methylsulfanylmethyl)but-2-enal NIST Chemistry WebBook: Search Inchi Canada Domestic Sub. List: 40878-72-6 Pubchem (cid): 62912 Pubchem (sid): 205098   (E)-2-(methylsulfanylmethyl)but-2-enal NIST Chemistry WebBook: Search Inchi Canada Domestic Sub. List: 40878-72-6 Pubchem (cid): 57501028 Pubchem (sid): 43029156   (Z)-2-(methylsulfanylmethyl)but-2-enal NIST Chemistry WebBook: Search Inchi Canada Domestic Sub. List: 40878-72-6 Pubchem (cid): 6435925 Pubchem (sid): 135020218   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): HMDB31370 FooDB: FDB003437 YMDB (Yeast Metabolome Database): YMDB01485 VCF-Online: VCF Volatile Compounds in Food ChemSpider: View FAO: 2-(Methylthio)methyl-2-butenal   Potential Blenders and core components note For Odor alliaceous dimethyl trisulfide FL/FR dipropyl disulfide FL/FR ferula assa-foetida gum oil FL/FR methyl furfuryl disulfide FL/FR propyl mercaptan FL/FR cheesy S-( methyl thio) butyrate FL/FR citrus grapefruit mercaptan FL/FR coffee coffee difuran FL/FR ethereal 2- methyl-1-butanol FL/FR meaty meaty dithiane FL/FR sulfurous dimethyl disulfide FL/FR dimethyl sulfide FL/FR ferula assa-foetida absolute FL/FR methyl 3-(methyl thio) propionate FL/FR 2- methyl 5-(methyl thio) furan FL/FR methyl mercaptan FL/FR 3-( methyl thio) hexanol FL/FR onion oil FL/FR S- tropical 2-thiobutyrate FL/FR For Flavor No flavor group found for these allyl methyl disulfide FL allyl methyl trisulfide FL allyl propyl disulfide FL allyl propyl sulfide FL allyl propyl trisulfide FL iso amyl mercaptan FL diethyl trisulfide FL (Z+E)-2,5- dimethyl-3-tetrahydrofuran thiol FL (Z+E)-2,5- dimethyl-3-thioacetoxytetrahydrofuran FL dipropyl sulfide FL ethyl methyl trisulfide FL ethyl propyl disulfide FL ethyl propyl trisulfide FL heptyl mercaptan FL mercaptoacetaldehyde FL S- methyl benzothioate FL 4-( methyl thio) butanol FL 4- methyl thiobutyl isothiocyanate FL 5- methyl thiopentyl isothiocyanate FL 2- methyl-5-methoxythiazole FL propenyl propyl disulfide FL iso propyl disulfide FL tetrahydrothiophene FL 2,3,5- trithiahexane FL S- tropical 2-thiobutyrate FL/FR alliaceous alliaceous allyl disulfide FL allyl mercaptan FL allyl thiopropionate FL benzyl mercaptan FL 1,3- butane dithiol FL cyclopentyl mercaptan FL dicyclohexyl disulfide FL diethyl disulfide FL dimethyl trisulfide FL/FR dipropyl disulfide FL/FR dipropyl trisulfide FL ferula assa-foetida gum oil FL/FR leek oil FL 3- mercapto-2-methyl pentanol FL 3- mercapto-2-pentanone FL methyl 3-mercaptobutanoate FL 2- methyl thioacetaldehyde FL propyl mercaptan FL/FR cabbage methyl 2-thiofuroate FL citrus grapefruit mercaptan FL/FR coffee coffee difuran FL/FR methyl furfuryl disulfide FL/FR corn chip 2- acetyl-2-thiazoline FL eggy iso propyl mercaptan FL ethereal 2- methyl-1-butanol FL/FR fruity methionyl butyrate FL garlic allyl methyl sulfide FL garlic oleoresin FL meaty meaty dithiane FL/FR (R,S)-2- mercapto-3-butanol FL bis(2- methyl-3-furyl) disulfide FL pyrazinyl ethane thiol FL ortho- thiocresol FL metallic 3-( methyl thio) hexanol FL/FR musty 2- methyl 5-(methyl thio) furan FL/FR S-( methyl thio) butyrate FL/FR onion methionol FL methyl propyl disulfide FL methyl propyl trisulfide FL propyl thioacetate FL roasted ethyl 3-(furfuryl thio) propionate FL seafood 1,4- dithiane FL sulfurous allyl sulfide FL butyl mercaptan FL diallyl polysulfides FL diallyl tetrasulfide FL diallyl trisulfide FL dimethyl disulfide FL/FR dimethyl sulfide FL/FR ethyl methyl sulfide FL S- ethyl thioacetate FL ferula assa-foetida absolute FL/FR furfuryl methyl sulfide FL furfuryl thiopropionate FL 3- mercapto-2-methyl pentanal FL methyl 2-(methyl thio) butyrate FL methyl 2-methyl-3-furyl disulfide FL methyl 4-(methyl thio) butyrate FL methyl benzyl disulfide FL methyl mercaptan FL/FR methyl thiomethyl butyrate FL 2- methyl thiophene FL onion oil FL/FR onion oleoresin FL vegetable methyl 3-(methyl thio) propionate FL/FR   Potential Uses: FL onion   Occurrence (nature, food, other):note   coffee roasted coffee Search PMC Picture   Synonyms: 2- butenal, 2-[(methylthio)methyl]- 2- ethylidene methional 2- ethylidenemethional 2-( methyl mercapto) methyl-2-butenal 2-(( methyl thio)methyl)-2-butenal 2- methyl thiomethyl-2-butenal 2-( methyl thiomethyl)-2-butenal 2-( methylmercapto)methyl-2-butenal 2-[( methylsulfanyl)methyl]but-2-enal (E)-2-( methylsulfanylmethyl)but-2-enal (Z)-2-( methylsulfanylmethyl)but-2-enal 2-( methylthio) methyl-2-butenal 2-( methylthio)methyl-2-butenal 2-(( methylthio)methyl)-2-butenal 2-[( methylthio)methyl]-2-butenal 2-( methylthiomethyl)-2-butenal   Articles:   None found yet. 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Notes: Flavour component of potato crisps and other snack foods, krill seasoning, roasted coffee and yeast extracts