• Penta International
    • 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
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      Product(s):
      DIETHYL FUMARATE
       
diethyl fumarate
  • Home
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  • Organoleptics
      • Organoleptic Properties
  • Properties
      • 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
        Vapor Pressure :0.159000 mm/Hg @ 25.00 °C. (est)
        Flash Point : 197.00 °F. TCC ( 91.67 °C. )
        logP (o/w) : 2.200 (est)
  • Safety
      • Safety Information
        Most important hazard(s) :Xn - Harmful.
          R 22 - Harmful if swallowed.
        S 02 - Keep out of the reach of children.
        S 20/21 - When using do not eat, drink or smoke.
        S 36/39 - Wear suitable clothing and eye/face protection.
        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
  • Safety in Use
      • 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 fragrance 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
  • Safety References
      • 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
diethyl (E)-but-2-enedioate (Click)
CAS Number : 623-91-6
ESIS EC# (EINECS) :210-819-7
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"SearchPerfumer and Flavorist : Search
Google Patents : Search US Patents : Search
EU Patents : Search
Pubchem Patents:Search
PubMed : SearchNCBI : Search
Flavis Number :09.350 (Old)
EU SANCO Food Flavourings :09.350  diethyl fumarate

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Picture of molecule
diethyl (E)-but-2-enedioate
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
Soluble in :
 alcohol
 water, 800.8 mg/L @ 25 °C (est)
Insoluble in :
 water
Stability :
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