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2-(methylthio)methyl-2-butenal
Notes:
Flavour component of potato crisps and other snack foods, krill seasoning, roasted coffee and yeast extracts
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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): 40878-72-6 2-(Methylthio)methyl-2-butenal
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| 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) | |
| 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) | |
| 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 (05.0): | 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
Potential Uses:
| onion | FL |
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 |