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| IUPAC name : | 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) |
| InChIKey : | GTZCVFVGUGFEME-UHFFFAOYAL |
| SMILES : | C(C(=CC(=O)O)C(=O)O)C(=O)O |
| cas number : | 499-12-7 |
| (EINECS) number : | 207-877-0 |
| fema number : | 2010 |
| coe number : | 33 |
| jecfa number : | 627 |
| fl. number : | 08.033 |
| 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 |
| XlogP3-AA : | -1.00 |
| molecular weight : | 174.1082400 (IUPAC) |
| formula : | C6 H6 O6 |
| BioActivity Analysis : | 73450 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | 184.1007 |
Suppliers :
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| Nanjing : | aconitic acid
orders in chinese. |
organoleptics :
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| odor strength : | none |
odor description: at 100.00 %. | very mild nutty musty |
odor description:
| Vegetative, musty and nutty with a dry, toasted nuance Mosciano, Gerard P&F 21, No. 3, 51, (1996) |
taste description: at 25.00 ppm. | Nutty, vegetative, musty and slightly caramellic Mosciano, Gerard P&F 21, No. 3, 51, (1996) |
properties :
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| appearence : | colorless to yellow crystals |
| assay : | 98.00 to 100.00 %
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| additional assay information : | tridodecylamine: max 0.10 mg/kg |
| Food Chemicals Codex Listed : | No |
| melting point : | 195.00 to 196.00 °C. @ 760.00 mm Hg
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| boiling point : | 542.00 to 543.00 °C. @ 760.00 mm Hg
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| flash point : | 564.00 °F. TCC ( 295.56 °C. )
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| logP (o/w) : | 0.63 |
safety :
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| Oral Toxicity(LD50) : | |
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intravenous-Mouse 180.00 mg/kg U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00189
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| Dermal Toxicity(LD50) : | |
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Not determined
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Category : | flavoring agent and adjuvant |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.012 (μg/capita/day) |
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| recommendation for aconitic acid fragrance usage levels up to : |
| | not for fragrance use.
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| recommendation for aconitic acid flavor usage levels up to : |
| | 25.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| AIDS Citations : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| NLM Developmental and Reproductive Toxicity : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| | prop-1-ene-1,2,3-tricarboxylic acid |
| (EINECS) number : | 207-877-0 |
| chemidplus : | 000499127 |
| EPA Substance Registry Services : | 499-12-7 |
| dtp/nci : | 7616 |
references :
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| | prop-1-ene-1,2,3-tricarboxylic acid |
| fl. number : | 08.033 |
| jecfa number : | 627 |
| NIST Chemistry WebBook : | 499127 |
| pubchem : | 153633 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |
| FDA Listing of Food Additive Status Part I (A through G | View |
| FDA Listing of Food Additive Status Part II (H through Z | View |