ethyl aconitate
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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CAS Number: 1321-30-8Picture of molecule3D/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:
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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.
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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
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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).
 
 
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Cosmetic Information:
None found
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Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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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 ppmaverage 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: --
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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
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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
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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)
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Potential Blenders and core components note
 
For Odor
balsamic
balsamic
isoamyl pyruvateFL/FR
 terpinyl cinnamateFL/FR
caramellic
 diethyl malateFL/FR
 ethyl cyclopentenoloneFL/FR
 maltyl isobutyrateFL/FR
earthy
 amyl octanoateFL/FR
ethereal
isoamyl acetoacetateFL/FR
isobutyl alcoholFL/FR
 decyl propionateFL/FR
 ethyl acetateFL/FR
 ethyl pyruvateFL/FR
1-hexen-3-olFL/FR
(E)-methyl tiglateFL/FR
2-methyl-1-butanolFL/FR
 propyl formateFL/FR
fatty
 butyl undecylenateFL/FR
fermented
 ethyl (E)-2-crotonateFL/FR
 methyl decanoateFL/FR
3-methyl-1-pentanolFL/FR
floral
 citronellyl acetateFL/FR
 dimethyl anthranilateFL/FR
 ethyl hydrocinnamateFL/FR
 linalyl propionateFL/FR
 phenethyl acetateFL/FR
 rose oil (rosa damascena) bulgariaFL/FR
fruity
 allyl hexanoateFL/FR
isoamyl propionateFL/FR
 berry pentadienoateFL/FR
isobutyl acetoacetateFL/FR
 butyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl formateFL/FR
 butyl hexanoateFL/FR
 cyclohexanone diethyl acetalFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl sebacateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl heptanoateFL/FR
 ethyl propionateFL/FR
 farnesyl acetoneFL/FR
 fruity carboxylateFR
 geranyl acetoacetateFL/FR
 geranyl methyl tiglate 
3-hexanoneFL/FR
 methyl nonanoateFL/FR
 methyl propionateFL/FR
2-pentanoneFL/FR
2-phenyl propyl butyrateFL/FR
 prenyl formateFL/FR
 propyl heptanoateFL/FR
 propyl isobutyrateFL/FR
 sorbyl butyrateFL/FR
 tetrahydrofurfuryl acetateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 heptanal dimethyl acetalFL/FR
 heptyl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl phenyl acetateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
1-penten-3-olFL/FR
herbal
isoamyl tiglateFL/FR
 ethyl chrysanthemateFR
 phenethyl senecioateFL/FR
 viridiflorolFL/FR
honey
 allyl phenyl acetateFL/FR
 methyl hydrocinnamateFL/FR
jammy
 ethyl 2-methyl-2-pentenoateFR
sulfurous
 buchu mercaptanFL/FR
 cassis pentanoneFL/FR
 passiflora acetateFL/FR
tropical
 tropical 3-thiobutyrateFL/FR
waxy
 allyl nonanoateFL/FR
isoamyl laurateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
winey
 butyl angelateFL/FR
2-hexanolFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
isoamyl 3-methyl thiopropionateFL
 amyl octanoateFL/FR
isoamyl pyruvateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 butyl angelateFL/FR
 butyl formateFL/FR
isobutyraldehyde propylene glycol acetalFL
 cyclohexanone diethyl acetalFL/FR
 decyl propionateFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl malateFL/FR
 ethyl 3-octenoateFL
 ethyl hydrocinnamateFL/FR
 farnesyl acetoneFL/FR
 geranyl acetoacetateFL/FR
2-hexanolFL/FR
(E)-2-hexen-1-yl phenyl acetateFL/FR
 methyl hydrocinnamateFL/FR
(E)-methyl tiglateFL/FR
 phenethyl senecioateFL/FR
 prenyl formateFL/FR
 sorbyl propionateFL
 viridiflorolFL/FR
alliaceous
 tropical thiazoleFL/FR
brown
 tetrahydrofurfuryl acetateFL/FR
caramellic
 pyruvaldehydeFL
earthy
1-hexen-3-yl acetateFL
ethereal
isobutyl alcoholFL/FR
 ethyl acetateFL/FR
2-methyl-1-butanolFL/FR
fatty
isoamyl laurateFL/FR
 methyl decanoateFL/FR
floral
 citronellyl acetateFL/FR
 rose oil (rosa damascena) bulgariaFL/FR
 tropical iononeFL/FR
fruity
 allyl hexanoateFL/FR
isoamyl acetoacetateFL/FR
isoamyl propionateFL/FR
 berry pentadienoateFL/FR
isobutyl acetoacetateFL/FR
 butyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl hexanoateFL/FR
 diethyl sebacateFL/FR
 dimethyl anthranilateFL/FR
 ethyl heptanoateFL/FR
 ethyl propionateFL/FR
 geranyl methyl tiglate 
3-hexanoneFL/FR
 hexyl phenyl acetateFL/FR
 methyl propionateFL/FR
2-pentanoneFL/FR
 propyl formateFL/FR
 propyl isobutyrateFL/FR
 sorbyl butyrateFL/FR
 terpinyl cinnamateFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
 cassis pentanoneFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 heptanal dimethyl acetalFL/FR
 heptyl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
1-hexen-3-olFL/FR
 hexyl isobutyrateFL/FR
1-penten-3-olFL/FR
herbal
 linalyl propionateFL/FR
honey
 allyl phenyl acetateFL/FR
 phenethyl acetateFL/FR
jammy
 ethyl cyclopentenoloneFL/FR
 maltyl isobutyrateFL/FR
musty
 ethyl (E)-2-crotonateFL/FR
 propionaldehydeFL
rummy
 ethyl pyruvateFL/FR
(E)-2-hexen-1-yl formateFL/FR
spicy
2-phenyl propyl butyrateFL/FR
sulfurous
 buchu mercaptanFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl thiomethyl butyrateFL
 tropical 3-thiobutyrateFL/FR
tropical
 passiflora acetateFL/FR
vegetable
2-octen-4-oneFL/FR
waxy
 allyl nonanoateFL/FR
 butyl undecylenateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
 propyl heptanoateFL/FR
whiskey
3-methyl-1-pentanolFL/FR
winey
 methyl nonanoateFL/FR
 
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Potential Uses:
 fruitFR
 fruit tropical fruitFL
 tropicalFL
 wineFL
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 aconitic acid ethyl ester
(Z)-2-(2-ethoxy-2-oxoethyl)but-2-enedioate
 ethyl 1-propene-1,2,3-tricarboxylate
monoethyl 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
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