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| IUPAC name : | diethyl but-2-enedioate |
| InChI : | InChI=1/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3 |
| InChIKey : | IEPRKVQEAMIZSS-UHFFFAOYAP |
| SMILES : | CCOC(=O)C=CC(=O)OCC |
| (EINECS) number : | 205-451-9 |
| cas number : | 141-05-9 |
| beilstein number : | 1100825 |
| coe number : | 10551 |
| fl. number : | 09.351 |
| molar refractivity : | 42.71 ± 0.3 cm3 |
| parachor : | 387.1 ± 4.0 cm3 |
| index of refraction : | 1.442 ± 0.02 |
| surface tension : | 33.2 ± 3.0 dyne/cm |
| density : | 1.068 ± 0.06 g/cm3 |
| polarizability : | 16.93 ± 0.5 10-24cm3 |
| xlogp : | 1.10 |
| molecular weight : | 172.1784800 |
| formula : | C8 H12 O4 |
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| IUPAC name : | diethyl (E)-but-2-enedioate |
| InChI : | InChI=1/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+ |
| InChIKey : | IEPRKVQEAMIZSS-AATRIKPKBJ |
| SMILES : | CCOC(=O)\C=C\C(=O)OCC |
| cas number : | 141-05-9 |
| coe number : | 10551 |
| fl. number : | 09.351 |
| molar refractivity : | 42.71 ± 0.3 cm3 |
| parachor : | 387.1 ± 4.0 cm3 |
| index of refraction : | 1.442 ± 0.02 |
| surface tension : | 33.2 ± 3.0 dyne/cm |
| density : | 1.068 ± 0.06 g/cm3 |
| polarizability : | 16.93 ± 0.5 10-24cm3 |
| xlogp : | 1.10 |
| molecular weight : | 172.1784800 |
| formula : | C8 H12 O4 |
| BioActivity Analysis : | 83449 |
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| IUPAC name : | diethyl (Z)-but-2-enedioate |
| InChI : | InChI=1/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5- |
| InChIKey : | IEPRKVQEAMIZSS-WAYWQWQTBX |
| SMILES : | CCOC(=O)\C=C/C(=O)OCC |
| cas number : | 141-05-9 |
| coe number : | 10551 |
| fl. number : | 09.351 |
| molar refractivity : | 42.71 ± 0.3 cm3 |
| parachor : | 387.1 ± 4.0 cm3 |
| index of refraction : | 1.442 ± 0.02 |
| surface tension : | 33.2 ± 3.0 dyne/cm |
| density : | 1.068 ± 0.06 g/cm3 |
| polarizability : | 16.93 ± 0.5 10-24cm3 |
| xlogp : | 1.10 |
| molecular weight : | 172.1784800 |
| formula : | C8 H12 O4 |
| BioActivity Analysis : | 74089 |
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| fda reg : | unspecified |
h. number : | 2917.19.7055 |
| organoleptics : | |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description :
at 100.00 %. | fruity banana citrus |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 97.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.04900 - 1.05500 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.729 to 8.779
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| refractive index : | 1.43800 - 1.44500 @ 20.00 °C.
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| melting point : | -10.00 °C. @ 760.00 mm Hg
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| boiling point : | 219.00 - 224.00 °C. @ 760.00 mm Hg
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| boiling point : | 91.00 - 92.00 °C. @ 1.00 mm Hg
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| logp : | 2.20 |
| safety : | |
| Oral Toxicity(LD50) : |
Gavage-Rat [sex: M] 3200.00 mg/kg (Smyth et al., 1949)
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| Dermal Toxicity(LD50) : |
Skin-Rabbit 4.00 ml/kg
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| Maximised Survey-derived Daily Intakes (MSDI) : | 12.00 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 3700 (μg/person/day) |
| Threshold of concern : | 1800 (μg/person/day) |
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| flash point ( Deg. F. ) : | 200.00 °F. TCC ( 93.33 °C. )
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| IFRA critical Effect : | Sensitization |
| recommendation for diethyl maleate usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a) |
| | Normal Use Level (mg/kg) | Maximum Use Level (mg/kg) |
| Dairy products, excluding products of category 02.0 (01.0) : | 7.00000 | 35.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) : | 5.00000 | 25.00000 |
| Edible ices, including sherbet and sorbet (03.0) : | 10.00000 | 50.00000 |
| Processed fruit (04.1) : | 7.00000 | 35.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : | - | - |
| Confectionery (05.0) : | 10.00000 | 50.00000 |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : | 5.00000 | 25.00000 |
| Bakery wares (07.0) : | 10.00000 | 50.00000 |
| Meat and meat products, including poultry and game (08.0) : | 2.00000 | 10.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : | 2.00000 | 10.00000 |
| Eggs and egg products (10.0) : | - | - |
| Sweeteners, including honey (11.0) : | - | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : | 5.00000 | 25.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) : | 10.00000 | 50.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : | 5.00000 | 25.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : | - | - |
| Ready-to-eat savouries (15.0) : | 20.00000 | 100.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : | 5.00000 | 25.00000 |
| safety links : | |
| (EINECS) number : | 205-451-9 |
| rtecs : | ON1225000 for 141-05-9 |
| chemidplus : | 141-05-9 |
| epa-srs : | 141-05-9 |
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| chemidplus : | 000623916 |
| epa-srs : | 141-05-9 |
| dtp/nci : | 20954 |
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| chemidplus : | 141-05-9 |
| epa-srs : | 141-05-9 |
| dtp/nci : | 8394 |
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| ifra : | ifra - ( Found under : Diethyl maleate ) |
| other : | |
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| references : | |
| fl. number : | 09.351 |
| pubchem : | 29280450 |
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| fl. number : | 09.351 |
| pubchem : | 155519 |
| NIST Chemistry WebBook : | 3883022069 |
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| fl. number : | 09.351 |
| pubchem : | 10507745 |
| NIST Chemistry WebBook : | 2832844803 |
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