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butyl 3-oxobutyrate
Notes:
Flavouring agent
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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): 591-60-6 Acetoacetic acid n-butyl ester
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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): 02-49400 BUTYL ACETOACETATE
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Synerzine, Inc. Innovation. Customization. Aroma Ingredients. Synerzine is a leading supplier of flavor and fragrance ingredients. Synerzine expresses what we have grown to embody as an organization - the synergy and connection between raw ingredients, science, technology, and the final product. Our experienced team is passionate about bringing our customers high-quality innovative ingredients that they can trust. Building upon our 44 year history, the Synerzine team provides customers around the globe with convenient access to over 1200 high-quality aroma ingredients. We actively engage with customers to add a wide array of new products and services on a regular basis. Our aim is to delight every customer with our exceptional services, large product selection, customization and the highest quality and safety standards. We provide our customers with true value designed to help them bring their products to market faster. US Email: Customer Service US Email: Sales US Voice: (404) 524-6744 US Fax: (404) 577-1651 Inquiry Products List: View Product(s): W2211 n-Butyl Acetoacetate
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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): A0795 Butyl Acetoacetate >98.0%(GC)
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| CAS Number: | 591-60-6 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 209-722-2 | |
| FDA UNII: | 2W08J7H74O | |
| Nikkaji Web: | J74.804H | |
| Beilstein Number: | 1761408 | |
| MDL: | MFCD00059252 | |
| CoE Number: | 241 | |
| XlogP3: | 1.10 (est) | |
| Molecular Weight: | 158.19718000 | |
| Formula: | C8 H14 O3 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance 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: | 596 butyl acetoacetate |
| DG SANTE Food Flavourings: | 09.403 butyl acetoacetate |
| FEMA Number: | 2176 butyl acetoacetate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 591-60-6 ; BUTYL ACETOACETATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.98100 to 0.98500 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 8.172 to 8.206 |
| Refractive Index: | 1.42500 to 1.42900 @ 20.00 °C. |
| Melting Point: | -35.60 °C. @ 760.00 mm Hg |
| Boiling Point: | 100.00 to 103.00 °C. @ 16.00 mm Hg |
| Boiling Point: | 205.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.243000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 175.00 °F. TCC ( 79.44 °C. ) |
| logP (o/w): | 1.386 (est) |
| Soluble in: | |
| alcohol | |
| oils | |
| water, 1.508e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items: note | |
| amyl acetoacetate | |
| isoamyl acetoacetate | |
| para-anisyl acetoacetate | |
| benzyl acetoacetate | |
| bergamot acetoacetate | |
| isobutyl acetoacetate | |
| cinnamyl acetoacetate | |
| cyclohexyl acetoacetate | |
| dodecyl acetoacetate | |
| ethyl 2-ethyl acetoacetate | |
| ethyl acetoacetate | |
| geranyl acetoacetate | |
| heptyl acetoacetate | |
| (Z)-3-hexen-1-yl acetoacetate | |
| hexyl acetoacetate | |
| jasmin acetoacetate | |
| laevo-menthyl acetoacetate | |
| methyl acetoacetate | |
| spicy acetoacetate | |
Organoleptic Properties:
| Odor Type: fruity | |
| sweet fruity brandy fermented | |
| Odor Description: at 10.00 % in dipropylene glycol. | sweet fruity brandy fermented |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| Acetoacetic acid n-butyl ester |
| Parchem |
| Butyl Acetoacetate |
| Penta International |
| BUTYL ACETOACETATE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| Butyl Acetoacetate |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| Butyl 3-oxobutanoate |
| Synerzine |
| n-Butyl Acetoacetate |
| TCI AMERICA |
| For experimental / research use only. |
| Butyl Acetoacetate >98.0%(GC) |
Safety Information:
| Preferred SDS: View | |
| 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: | |
|
gavage-rat LD50 [sex: F] 11260 mg/kg (Smyth et al., 1954) oral-rat LD50 11260 mg/kg AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for butyl acetoacetate usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 63.00 (μg/capita/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: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 26.00000 | |
| beverages(nonalcoholic): | - | 4.20000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 7.30000 | |
| fruit ices: | - | 7.30000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 26.00000 | |
| 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): | |
| Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission related to - Flavouring Group Evaluation 10: Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf | |
| Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 591-60-6 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 11576 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| butyl 3-oxobutanoate | |
| Chemidplus: | 0000591606 |
References:
| butyl 3-oxobutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 591-60-6 |
| Pubchem (cid): | 11576 |
| Pubchem (sid): | 134977273 |
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): | HMDB40447 |
| FooDB: | FDB020199 |
| Export Tariff Code: | 2915.39.9050 |
| ChemSpider: | View |
| FAO: | Butyl acetoacetate |
Potential Blenders and core components note
Potential Uses:
| banana | FR | |
| blossom | ||
| blossom tropical blossom | ||
| cherry | FR | |
| floral | FR | |
| fruit | FR | |
| fruit tropical fruit | FL | |
| jasmin | FR | |
| wine | FR | |
| yeast | FL |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| acetoacetic acid butyl ester | |
| 3-oxo- | butanoic acid butyl ester |
| butanoic acid, 3-oxo-, butyl ester | |
| butyl 3-ketobutanoate | |
| butyl 3-ketobutyrate | |
| butyl 3-oxobutanoate | |
| butyl 3-oxobutyrate | |
| N- | butyl acetoacetate |