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| IUPAC name : | (E)-prop-1-ene-1,2,3-tricarboxylic acid |
| InChI : | InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+/f/h7,9,11H |
| InChIKey : | GTZCVFVGUGFEME-MKDSTABLDG |
| SMILES : | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O |
| (EINECS) number : | 223-688-6 |
| cas number : | 4023-65-8 |
| fema number : | 2010 |
| coe number : | 33 |
| molar refractivity : | 34.44 ± 0.3 cm3 |
| parachor : | 319.6 ± 4.0 cm3 |
| index of refraction : | 1.570 ± 0.02 |
| surface tension : | 86.3 ± 3.0 dyne/cm |
| density : | 1.660 ± 0.06 g/cm3 |
| polarizability : | 13.65 ± 0.5 10-24cm3 |
| xlogp : | -1.10 |
| molecular weight : | 174.1082400 |
| formula : | C6 H6 O6 |
| BioActivity Analysis : | 98261 |
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| fda reg : | unspecified |
h. number : | 2922.42.0000 |
| organoleptics : | |
| odor type : | vegetable |
| odor strength : | medium |
odor description :
at 100.00 %. | vegetable musty nut dry toasted |
| properties : | |
| appearence : | yellow crystals |
| assay : | 98.00 - 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| melting point : | 194.00 - 195.00 °C. @ 760.00 mm Hg
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| logp : | -0.14 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | not determined
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| recommendation for (E)-aconitic acid usage levels up to : | | | not for fragrance use.
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| recommendation for (E)-aconitic acid usage levels up to : | | | 30.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 223-688-6 |
| chemidplus : | 004023658 |
| epa-srs : | 4023-65-8 |
| dtp/nci : | 43980 |
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| other : | |
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| references : | |
| pubchem : | 654699 |
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| synonyms : |
| trans- | aconitate | | (E)- | aconitic acid | | trans- | aconitic acid | | (E)-2- | carboxyglutaconic acid | | (E)-1,2,3- | propene tricarboxylic acid | | (E)-1- | propene-1,2,3-tricarboxylic acid | | (E)-1- | propene-1,trans-2,3-tricarboxylic acid |
| soluble in : |
| | alcohol | | | ether, slightly soluble in ether | | | water |
| insoluble in : |
| | paraffin oil |
| (odor and/or flavor) used in : |
| | caramel | | | meat | | | nut | | | nut cashew |
| natural occurrence in : |
| acronitum napellus leaves |
| beet root |
| pelargonium species |
| sugar cane |
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