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ethyl aconitate
ethyl aconitate (mixed esters)

Supplier Sponsors

Name:(Z)-2-(2-ethoxy-2-oxoethyl)but-2-enedioate
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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Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
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Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:628 ethyl aconitate (mixed esters)
FLAVIS Number:09.510 (Old)
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: 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
Odor Strength:medium
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 Chemical Sources Association
 
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
 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: --
 
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
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 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (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
For Odor
balsamic
iso
amyl pyruvate
FL/FR
terpinyl cinnamate
FL/FR
caramellic
diethyl malate
FL/FR
ethyl cyclopentenolone
FL/FR
maltyl isobutyrate
FL/FR
earthy
amyl octanoate
FL/FR
ethereal
iso
amyl acetoacetate
FL/FR
iso
butyl alcohol
FL/FR
decyl propionate
FL/FR
ethyl acetate
FL/FR
ethyl pyruvate
FL/FR
1-
hexen-3-ol
FL/FR
(E)-
methyl tiglate
FL/FR
propyl formate
FL/FR
fatty
butyl undecylenate
FL/FR
fermented
ethyl (E)-2-crotonate
FL/FR
methyl decanoate
FL/FR
3-
methyl-1-pentanol
FL/FR
floral
citronellyl acetate
FL/FR
dimethyl anthranilate
FL/FR
ethyl hydrocinnamate
FL/FR
linalyl propionate
FL/FR
phenethyl acetate
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
fruity
allyl hexanoate
FL/FR
iso
amyl propionate
FL/FR
berry pentadienoate
FL/FR
iso
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
iso
butyl butyrate
FL/FR
butyl formate
FL/FR
butyl hexanoate
FL/FR
cyclohexanone diethyl acetal
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl sebacate
FL/FR
ethyl 3,5,5-trimethyl hexanoate
FR
ethyl heptanoate
FL/FR
ethyl propionate
FL/FR
farnesyl acetone
FL/FR
fruity carboxylate
FR
geranyl acetoacetate
FL/FR
3-
hexanone
FL/FR
methyl nonanoate
FL/FR
methyl propionate
FL/FR
2-
pentanone
FL/FR
2-
phenyl propyl butyrate
FL/FR
prenyl formate
FL/FR
propyl heptanoate
FL/FR
propyl isobutyrate
FL/FR
sorbyl butyrate
FL/FR
tetrahydrofurfuryl acetate
FL/FR
tropical indene
FR
tropical ionone
FL/FR
tropical thiazole
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
ethyl (E,Z)-2,4-decadienoate
FL/FR
heptanal dimethyl acetal
FL/FR
heptyl acetate
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
(E)-2-
hexen-1-yl formate
FL/FR
(E)-2-
hexen-1-yl phenyl acetate
FL/FR
hexyl isobutyrate
FL/FR
hexyl phenyl acetate
FL/FR
1-
penten-3-ol
FL/FR
herbal
iso
amyl tiglate
FL/FR
ethyl chrysanthemate
FR
phenethyl senecioate
FL/FR
viridiflorol
FL/FR
honey
allyl phenyl acetate
FL/FR
methyl hydrocinnamate
FL/FR
jammy
ethyl 2-methyl-2-pentenoate
FR
roasted
2-
methyl-1-butanol
FL/FR
sulfurous
buchu mercaptan
FL/FR
cassis pentanone
FL/FR
passiflora acetate
FL/FR
tropical
tropical 3-thiobutyrate
FL/FR
waxy
allyl nonanoate
FL/FR
iso
amyl laurate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
winey
butyl angelate
FL/FR
2-
hexanol
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
iso
amyl 3-methyl thiopropionate
FL
amyl octanoate
FL/FR
iso
amyl pyruvate
FL/FR
iso
amyl tiglate
FL/FR
2-
amyl-5 or 6-keto-1,4-dioxane
FL
butyl angelate
FL/FR
butyl formate
FL/FR
iso
butyraldehyde propylene glycol acetal
FL
cyclohexanone diethyl acetal
FL/FR
decyl propionate
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl malate
FL/FR
ethyl 3-octenoate
FL
ethyl hydrocinnamate
FL/FR
farnesyl acetone
FL/FR
geranyl acetoacetate
FL/FR
2-
hexanol
FL/FR
(E)-2-
hexen-1-yl phenyl acetate
FL/FR
methyl hydrocinnamate
FL/FR
(E)-
methyl tiglate
FL/FR
2-
methyl-1-butanol
FL/FR
phenethyl senecioate
FL/FR
prenyl formate
FL/FR
sorbyl propionate
FL
viridiflorol
FL/FR
alliaceous
alliaceous
tropical thiazole
FL/FR
brown
tetrahydrofurfuryl acetate
FL/FR
caramellic
pyruvaldehyde
FL
earthy
1-
hexen-3-yl acetate
FL
ethereal
iso
butyl alcohol
FL/FR
ethyl acetate
FL/FR
fatty
iso
amyl laurate
FL/FR
methyl decanoate
FL/FR
floral
citronellyl acetate
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
tropical ionone
FL/FR
fruity
allyl hexanoate
FL/FR
iso
amyl acetoacetate
FL/FR
iso
amyl propionate
FL/FR
berry pentadienoate
FL/FR
iso
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
iso
butyl butyrate
FL/FR
butyl hexanoate
FL/FR
diethyl sebacate
FL/FR
dimethyl anthranilate
FL/FR
ethyl heptanoate
FL/FR
ethyl propionate
FL/FR
3-
hexanone
FL/FR
hexyl phenyl acetate
FL/FR
methyl propionate
FL/FR
2-
pentanone
FL/FR
propyl formate
FL/FR
propyl isobutyrate
FL/FR
sorbyl butyrate
FL/FR
terpinyl cinnamate
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
cassis pentanone
FL/FR
ethyl (E,Z)-2,4-decadienoate
FL/FR
heptanal dimethyl acetal
FL/FR
heptyl acetate
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
1-
hexen-3-ol
FL/FR
hexyl isobutyrate
FL/FR
1-
penten-3-ol
FL/FR
herbal
linalyl propionate
FL/FR
honey
allyl phenyl acetate
FL/FR
phenethyl acetate
FL/FR
jammy
ethyl cyclopentenolone
FL/FR
maltyl isobutyrate
FL/FR
musty
ethyl (E)-2-crotonate
FL/FR
propionaldehyde
FL
rummy
ethyl pyruvate
FL/FR
(E)-2-
hexen-1-yl formate
FL/FR
spicy
2-
phenyl propyl butyrate
FL/FR
sulfurous
buchu mercaptan
FL/FR
methyl 2-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
tropical 3-thiobutyrate
FL/FR
tropical
passiflora acetate
FL/FR
vegetable
2-
octen-4-one
FL/FR
waxy
allyl nonanoate
FL/FR
butyl undecylenate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
propyl heptanoate
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
methyl nonanoate
FL/FR
 
Potential Uses:
 fruit
 fruit tropical fruit
FLtropical
FLwine
 
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
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
 
 
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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