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3-(methylthio)-2-butanone
Notes:
Used as a food additive [EAFUS]
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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): 53475-15-3 3-Methylthio-2-butanone
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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): 13-69770 3-(METHYLTHIO)-2-BUTANONE
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TCI AMERICA Moving Your Chemistry Forward We continuously strive to advance our technology. With East & West Coast distribution centers, count on TCI to deliver products quickly and reliably. Over 30,000 Reagents available today in benchtop to bulk quantities. We also offer custom synthesis solutions. Sign up for a TCI account today for fast and free shipping! Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 70 years of synthesis experience and multi-purpose plants enable TCI to offer more than 30,000 products as well as custom synthesis. US Email: Sales Email: Technical Support Voice: 1-800-423-8616 Fax: 1- 888-520-1075 Facebook Twitter Instagram Linkedin Product(s): M1113 3-Methylthio-2-butanone >98.0%(GC)
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Qingdao Free Trade Zone United International Co Ltd Quality Products A partner in your supply chain solution. Qingdao Free Trade Zone United International Trade Co., Ltd.was founded in 1996, specializing in the production and import and export of food additives,flavor raw materials and pharmaceutical and chemical raw materials. The company has experienced R&D and business personnel,product quality, low price, efficient service and fast insight and grasp the latest market information. Email: Info Email: Sales Voice: +86-532-83893699 Fax: +86-532-83893695 Product(s): 9038 2-Methylthio-3-Butanone
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WholeChem, LLC Connecting Innovators To the Building Blocks Of the Universe Custom manufacturer and distributor of specialty ingredients. We make global local. SQF-Certified Supplier We owe our success to our integrity, our dedication to the industry, and our commitment to our clients. We invite your inquiries regarding our current product list and any other products you may be having trouble sourcing. Email: Info Email: Orders Voice: +1 (262) 995.8668 Certification Our Services Products List: View Product(s): 3-Methylthio-2-butanone
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| CAS Number: | 53475-15-3 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 258-576-6 | |
| FDA UNII: | 9B48E0787W | |
| Nikkaji Web: | J295.966F | |
| Beilstein Number: | 1741693 | |
| MDL: | MFCD00008761 | |
| XlogP3-AA: | 1.00 (est) | |
| Molecular Weight: | 118.19890000 | |
| Formula: | C5 H10 O S | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| CAS Number: | 53475-15-3 (R) |  3D/inchi
|
| FDA UNII: | Search | |
| Beilstein Number: | 1741693 | |
| XlogP3-AA: | 1.00 (est) | |
| Molecular Weight: | 118.19890000 | |
| Formula: | C5 H10 O S | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| CAS Number: | 53475-15-3 (S) |  3D/inchi
|
| FDA UNII: | Search | |
| XlogP3-AA: | 1.00 (est) | |
| Molecular Weight: | 118.19890000 | |
| Formula: | C5 H10 O S | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| EFSA/JECFA Comments: | Specifications (Flavour Industry, 2005h). Racemate (EFFA, 2010a). | |
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: | 1688 3-(methylthio)-2-butanone |
| DG SANTE Food Flavourings: | 12.285 3-(methylthio)-2-butanone |
| FEMA Number: | 4181 3-(methylthio)-2-butanone |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 53475-15-3 ; 3-(METHYLTHIO)-2-BUTANONE |
Physical Properties:
| Appearance: | yellow clear liquid (est) |
| Assay: | 97.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.99200 to 0.99800 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.254 to 8.304 |
| Refractive Index: | 1.46800 to 1.47700 @ 20.00 °C. |
| Boiling Point: | 160.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 50.00 to 54.00 °C. @ 20.00 mm Hg |
| Vapor Pressure: | 4.358000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 118.00 °F. TCC ( 47.78 °C. ) |
| logP (o/w): | 0.803 (est) |
| Soluble in: | |
| propylene glycol | |
| alcohol | |
| water, slightly | |
| water, 6.001e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: sulfurous | |
| Odor Strength: | high , recommend smelling in a 0.10 % solution or less |
| Substantivity: | 1 hour(s) at 1.00 % in propylene glycol |
| sulfurous milky oily potato earthy fatty | |
| Odor Description: at 1.00 % in propylene glycol. | sulfurous milky oily potato earthy fatty Luebke, William tgsc, (2007) |
| Flavor Type: milky | |
| milky creamy potato potato baked potato oily baked shellfish brown | |
| Taste Description: | milky creamy potato baked potato oily baked shellfish brown Luebke, William tgsc, (2007) |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3-Methylthio-2-butanone |
| DeLong Chemicals America |
| 3-(Methylthio)-2-butanone |
| Penta International |
| 3-(METHYLTHIO)-2-BUTANONE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 3-(Methylthio-2-butanone |
| TCI AMERICA |
| For experimental / research use only. |
| 3-Methylthio-2-butanone >98.0%(GC) |
| United International |
| 2-Methylthio-3-Butanone |
| WholeChem |
| 3-Methylthio-2-butanone |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 10 - Flammable. R 38 - Irritating to skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection. | |
| 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 dextro,laevo-3-(methyl thio) butanone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | ND (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 320 (μg/person/day) | ||
| NOEL (No Observed Effect Level): | 0.7 (mg/kg bw per day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| 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: 22 | |||
| Click here to view publication 22 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.60000 | 1.00000 | |
| beverages(nonalcoholic): | 0.50000 | 0.60000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.50000 | 0.70000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 0.50000 | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.20000 | 0.50000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| 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): | 1.00000 | 5.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 0.50000 | 0.70000 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | - | - | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | 0.80000 | 1.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.20000 | 0.50000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 1.00000 | 5.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.50000 | 6.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | - | - | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
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 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012) 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 : | 103788 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WISER: | UN 1224 |
| WGK Germany: | 3 |
| 3-methylsulfanylbutan-2-one | |
| Chemidplus: | 0053475153 |
| (3R)-3-methylsulfanylbutan-2-one | |
| (3S)-3-methylsulfanylbutan-2-one | |
References:
| 3-methylsulfanylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 103788 |
| Pubchem (sid): | 135060407 |
| (3R)-3-methylsulfanylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 7058142 |
| Pubchem (sid): | 43647362 |
| (3S)-3-methylsulfanylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 7020891 |
| Pubchem (sid): | 43617229 |
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): | HMDB41558 |
| FooDB: | FDB021546 |
| Export Tariff Code: | 2930.90.9190 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| parsnip | ||
| potato | FL | |
| potato baked potato | FL | |
| potato baked potato | FL | |
| potato chip | FL | |
| potato fried potato | FL |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 2- | butanone, 3-(methylthio)- |
| 3- | methyl mercapto-2-butanone |
| 3-( | methyl sulfanyl)-2-butanone |
| 3- | methyl thio-2-butanone |
| DL-3-( | methyl thio) butanone |
| 3-( | methyl thio)-2-butanone |
| 3- | methylmercapto-2-butanone |
| 3-( | methylsulfanyl)butan-2-one |
| 3- | methylsulfanylbutan-2-one |
| 3- | methylthio-2-butanone |
| 3-( | methylthio)-2-butanone |
| DL-3-( | methylthio)-2-butanone |
| 3-( | methylthio)butanone |
| dextro,laevo-3-( | methylthio)butanone |
| DL-3-( | methylthio)butanone |