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di(butan-3-one-1-yl) sulfide
Notes:
Flavouring and perfumery ingredient
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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): 40790-04-3 4,4'-Thiobis(2-butanone)
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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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): 20-28500 4,4-THIOBIS-2-BUTANONE
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| CAS Number: | 40790-04-3 |  3D/inchi
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| FDA UNII: | YYI4W02CLD | |
| Nikkaji Web: | J422.427B | |
| MDL: | MFCD12911594 | |
| CoE Number: | 11441 | |
| XlogP3-AA: | 0.20 (est) | |
| Molecular Weight: | 174.26298000 | |
| Formula: | C8 H14 O2 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 |
| JECFA Food Flavoring: | 502 di(butan-3-one-1-yl) sulfide |
| DG SANTE Food Flavourings: | 12.052 di-(3-oxobutyl) sulfide |
| FEMA Number: | 3335 di(butan-3-one-1-yl) sulfide |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 40790-04-3 ; DI-(BUTAN-3-ONE-1-YL) SULFIDE |
Physical Properties:
| Assay: | 99.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 95.00 °C. @ 0.10 mm Hg |
| Vapor Pressure: | 0.002000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 250.00 °F. TCC ( 121.11 °C. ) |
| logP (o/w): | 0.315 (est) |
| Soluble in: | |
| water, 9.293e+004 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: spicy | |
| spicy fresh green | |
| Odor Description: at 0.10 % in propylene glycol. | spicy fresh green |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 4,4'-Thiobis(2-butanone) |
| Parchem |
| 4,4'-thiobis-2-butanone |
| Penta International |
| 4,4-THIOBIS-2-BUTANONE |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
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 4,4'-thiobis-2-butanone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | ND (μg/capita/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: 6 | |||
| Click here to view publication 6 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 2.00000 | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 1.00000 | |
| fruit ices: | - | 1.00000 | |
| gelatins / puddings: | - | 2.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 2.00000 | |
| 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: | - | - | |
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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf | |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf | |
| EPI System: | View |
| EPA Substance Registry Services (TSCA): | 40790-04-3 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 61989 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 4-(3-oxobutylsulfanyl)butan-2-one | |
| Chemidplus: | 0040790043 |
References:
| 4-(3-oxobutylsulfanyl)butan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 40790-04-3 |
| Pubchem (cid): | 61989 |
| Pubchem (sid): | 135019679 |
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): | HMDB37155 |
| FooDB: | FDB016150 |
| ChemSpider: | View |
| FAO: | Di(butan-3-one-1-yl) sulfide |
Potential Blenders and core components note
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 2- | butanone, 4,4'-thiobis- |
| 2- | butanone, 4,4'-thiodi- |
| 4-(3-oxo | butylsulfanyl)butan-2-one |
| 4-(3-oxo | butylthio)butan-2-one |
| di-(3-oxobutyl) sulfide | |
| di-(butan-3-one-1-yl) sulfide | |
| di-(butan-3-one-1-yl)sulfide | |
| di(butan-3-one-1-yl) sulfide | |
| 5- | thianona-2,8-dione |
| 4,4'- | thiobis(2-butanone) |
| 4,4'- | thiodi (2-butanone) |
| 4,4'- | thiodi(2-butanone) |