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ethyl aconitate (mixed esters)
Notes:
Flavouring ingredient. Prepd. as mixt. of mono-, di- and triesters by acid-catalysed esterification of aconitic acid with EtOH or by heating HJD17-G
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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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| CAS Number: | 1321-30-8 |  3D/inchi
|
| FDA UNII: | 2R96Y9274S | |
| CoE Number: | 11845 | |
| XlogP3-AA: | 1.00 (est) | |
| Molecular Weight: | 202.16290000 | |
| Formula: | C8 H10 O6 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | JECFA evaluated ethyl aconitate (mixed esters) (CASrn as in Register). Register CASrn refers to incompletely defined substance. | |
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: | 628 ethyl aconitate (mixed esters) |
| DG SANTE Food Flavourings: | 09.510 ethyl aconitate |
| FEMA Number: | 2417 ethyl aconitate (mixed esters) |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 1321-30-8 ; ETHYL ACONITATE (MIXED ESTERS) |
| 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 oily liquid (est) |
| Assay: | 98.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.09610 @ 25.00 °C. |
| Refractive Index: | 1.45771 @ 15.00 °C. |
| Boiling Point: | 172.00 °C. @ 18.00 mm Hg |
| Boiling Point: | 260.00 °C. @ 760.00 mm Hg |
| Flash Point: | 368.00 °F. TCC ( 186.67 °C. ) |
| logP (o/w): | 0.508 (est) |
| Soluble in: | |
| alcohol | |
| water, slightly | |
| water, 3.049e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: fruity | |
| sweet fruity winey | |
| Odor Description: at 100.00 %. | sweet fruity wine |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| 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 ethyl aconitate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | ND (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: | - | 66.00000 | |
| beverages(nonalcoholic): | - | 3.60000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 12.00000 | |
| fruit ices: | - | 12.00000 | |
| gelatins / puddings: | - | 2.50000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 55.00000 | |
| 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 ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5463842 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (Z)-2-(2-ethoxy-2-oxoethyl)but-2-enedioate | |
| Chemidplus: | 0001321308 |
References:
| (Z)-2-(2-ethoxy-2-oxoethyl)but-2-enedioate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1321-30-8 |
| Pubchem (cid): | 5463842 |
| Pubchem (sid): | 135264614 |
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): | HMDB40275 |
| FooDB: | FDB019994 |
| Export Tariff Code: | 2922.42.0000 |
| ChemSpider: | View |
| FAO: | Ethyl aconitate (mixed esters) |
Potential Blenders and core components note
Potential Uses:
| fruit | FR | |
| fruit tropical fruit | FL | |
| tropical | FL | |
| wine | FL |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| aconitic acid ethyl ester | |
| (Z)-2-(2- | ethoxy-2-oxoethyl)but-2-enedioate |
| ethyl 1-propene-1,2,3-tricarboxylate | |
| mono | ethyl 1-propene-1,2,3-tricarboxylate |
| mono- | ethyl 1-propene-1,2,3-tricarboxylate |
| ethyl 2-carboxyglutaconate | |
| ethyl aconitate (mixed esters) | |
| 1- | propene-1,2,3-tricarboxylic acid ethyl ester |
| 1- | propene-1,2,3-tricarboxylic acid monoethyl ester |