diethyl fumarate
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diethyl (E)-but-2-enedioate (Click)
CAS Number: 623-91-6
ECHA EC Number:210-819-7
FDA UNII:5WBU5A3E8A
Beilstein Number:0775347
MDL:MFCD00064455
XlogP3-AA:0.90 (est)
Molecular Weight:172.18044000
Formula:C8 H12 O4
BioActivity Summary:listing
NMR Predictor:Predict
Category:solvents/deluents for 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
Flavis Number:09.350 (Old)
EU SANCO Food Flavourings:09.350  diethyl fumarate

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Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed:No
Specific Gravity:1.04900 to 1.05500 @  25.00 °C.
Pounds per Gallon - (est).: 8.729 to  8.779
Refractive Index:1.43800 to 1.44400 @  20.00 °C.
Melting Point: 1.00 to  2.00 °C. @ 760.00 mm Hg
Boiling Point: 218.00 °C. @ 760.00 mm Hg
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Organoleptic Properties:
  
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Cosmetic Information:
None found
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Suppliers:
Inoue Perfumery
DIETHYL FUMARATE
Penta International
DIETHYL FUMARATE
Santa Cruz Biotechnology
Diethyl Fumarate
For experimental / research use only.
Sigma-Aldrich: Aldrich
Diethyl fumarate 98%
For experimental / research use only.
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Safety Information:
Oral/Parenteral Toxicity:
  oral-rat LD50  1500 mg/kg
(Hood, 1951)

oral-rat LD50  1780 mg/kg
American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Dermal Toxicity:
  Not determined
Inhalation Toxicity:
  Not determined
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Safety in Use Information:
Category:solvents/deluents for flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU):0.0012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI):3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class:I
Recommendation for diethyl fumarate usage levels up to:
 not for fragrance use.
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000
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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)
page or 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)
page or pdf
Flavouring Group Evaluation 64 (FGE.64): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (57th meeting) structurally related to 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 evaluated by EFSA in FGE.10Rev1 (EFSA, 2008ab)
page or pdf
Scientific Opinion on Flavouring Group Evaluation 92 (FGE.92): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (68th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones evaluated by EFSA in FGE.10Rev1 (2009)
page or 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
page or pdf
Scientific Opinion on Flavouring Group Evaluation 10, Revision 3 (FGE.10Rev3): 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
page or pdf
EPI System:View
Chemicalize.org:Calculate predicted properties
NLM Hazardous Substances Data Bank:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):623-91-6
EPA ACToR:Toxicology Data
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
 diethyl (E)-but-2-enedioate
DTP/NCI:20954
Chemidplus:0000623916
RTECS:EM5950000 for cas# 623-91-6
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References:
 diethyl (E)-but-2-enedioate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:623-91-6
Pubchem (cid):638144
Pubchem (sid):134977303
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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
Export Tariff Code:2917.19.2700
Haz-Map: View
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Potential Blenders and core components note
None Found
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Potential Uses:
None Found
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Natural Occurrence in: note
 not found in nature
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Synonyms:
(E)-but-2-enedioic acid diethyl ester
2-butenedioic acid (2E)-, 1,4-diethyl ester
2-butenedioic acid (2E)-, diethyl ester
2-butenedioic acid (E)-, diethyl ester
(E)-2-butenedioic acid diethyl ester
trans-2-butenedioic acid diethyl ester
2-butenedioic acid, diethyl ester, (2E)-
2-butenedioic acid, diethyl ester, (E)-
 diethyl (2E)-but-2-ene dioate
 diethyl (2E)-but-2-enedioate
 diethyl (E)-2-butene dioate
 diethyl (E)-but-2-enedioate
 fumaric acid diethyl ester
 fumaric acid, diethyl ester
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Soluble in:
 alcohol
 water, 800.8 mg/L @ 25 °C (est)
Insoluble in:
 water
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