Articles:
| None found yet. Try the PubMed Search. |
3-methylcrotonic acid
Notes:
Flavouring ingredient
Senecioic acid appears in the urine of patients with 3-Methylcrotonic aciduria, which is a disorder characterised by urine that contains increased amounts of 3-methylcrotonic acid (Senecioic acid). It is caused by defects in a biotin-dependent reaction that forms 3-methylglutaconic acid. (Wikipedia)
-
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): 541-47-9 3,3-Dimethyl acrylic acid
-
-
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): 13-36200 3-METHYL CROTONIC ACID
-
-
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): W1371 3-Methylcrotonic Acid
-
-
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): M0543 3-Methylcrotonic Acid >98.0%(GC)(T)
-
| CAS Number: | 541-47-9 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 208-782-7 | |
| FDA UNII: | EKV8I38F9I | |
| Nikkaji Web: | J13.743J | |
| Beilstein Number: | 1720305 | |
| MDL: | MFCD00004366 | |
| CoE Number: | 10138 | |
| XlogP3-AA: | 1.20 (est) | |
| Molecular Weight: | 100.11716000 | |
| Formula: | C5 H8 O2 | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome, Edge 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 |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1204 3-methylcrotonic acid |
| DG SANTE Food Flavourings: | 08.070 3-methylcrotonic acid |
| FEMA Number: | 3187 3-methylcrotonic acid |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 541-47-9 ; 3-METHYLCROTONIC ACID |
Physical Properties:
| Appearance: | white to tan crystals (est) |
| Assay: | 98.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 66.00 to 70.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 195.00 to 197.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 114.00 °C. @ 40.00 mm Hg |
| Vapor Pressure: | 0.200000 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w): | 1.350 (est) |
| Soluble in: | |
| alcohol | |
| water | |
| water, 1.845e+004 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: phenolic | |
| green phenolic dairy | |
| Odor Description: at 1.00 % in propylene glycol. | green phenolic dairy |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3,3-Dimethyl acrylic acid |
| Parchem |
| 3-methyl crotonic acid |
| Penta International |
| 3-METHYL CROTONIC ACID |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 3-Methyl-2-butenoic acid ≥98% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 3,3-Dimethylacrylic acid 97% |
| Synerzine |
| 3-Methylcrotonic Acid |
| TCI AMERICA |
| For experimental / research use only. |
| 3-Methylcrotonic Acid >98.0%(GC)(T) |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 34 - Causes burns. S 02 - Keep out of the reach of children. S 22 - Do not breath dust. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 27 - Take off immediately all contaminated clothing. S 36/37/39 - Wear suitable clothing, 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: | |
|
oral-rat LD50 3560 mg/kg Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. oral-guinea pig LD50 3000 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985. oral-mouse LD50 2580 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985. | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 > 3200 mg/kg Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavoring agents | ||
| Recommendation for 3-methyl crotonic acid 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): | 0.01 (μg/capita/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: 4 | |||
| Click here to view publication 4 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 5.00000 | |
| fruit ices: | - | 5.00000 | |
| gelatins / puddings: | - | 5.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.00000 | |
| 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 5, Revision 1 (FGE.05Rev1):Esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf | |
| Flavouring Group Evaluation 72 (FGE.72): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids. Esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010) View page or View pdf | |
| Flavouring Group Evaluation 5, Revision 2 (FGE.05Rev2): Branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols from chemical groups 1, 2, 3 and 5 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 72, Revision 1 (FGE.72Rev1): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids, esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 72, Revision 2 (FGE.72Rev2): consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (61st, 68th and 69th meetings) and structurally related to flavouring substances in FGE.05Rev3 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 541-47-9 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 10931 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 1 |
| 3-methylbut-2-enoic acid | |
| Chemidplus: | 0000541479 |
| RTECS: | GQ5425000 for cas# 541-47-9 |
References:
| 3-methylbut-2-enoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 541-47-9 |
| Pubchem (cid): | 10931 |
| Pubchem (sid): | 134975942 |
| Pherobase: | View |
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 |
| CHEBI: | View |
| CHEMBL: | View |
| Metabolomics Database: | Search |
| HMDB (The Human Metabolome Database): | HMDB00509 |
| FooDB: | FDB000736 |
| Export Tariff Code: | 2916.19.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| dairy | FL | |
| green | FL |
Occurrence (nature, food, other): note
| arctic bramble fruit Search Trop Picture | |
| bread wheat bread Search PMC Picture | |
| cocoa Search Trop Picture | |
| coffee Search PMC Picture | |
| noni fruit Search Trop Picture | |
| peucedanum japonicum Search Trop Picture | |
| raspberry red raspberry fruit Search Trop Picture | |
| tea black tea Search Trop Picture |
Synonyms:
| but-2-enoic acid, 3-methyl- | |
| 2- | butenoic acid, 3-methyl- |
| crotonic acid, 3-methyl- | |
| 3,3- | dimethyl acrylic acid |
| beta,beta- | dimethyl acrylic acid |
| 3,3- | dimethylacrylic acid |
| beta- | methyl crotonic acid |
| 3- | methyl-2-butenoic acid |
| 3- | methyl-crotonic acid |
| 3- | methylbut-2-enoic acid |
| 3- | methylcrotonic acid |
| b- | methylcrotonic acid |
| senecic acid | |
| senecioic acid |