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| CAS No.: | 499-12-7 |
|---|---|
| Name: | propene-1,2,3-tricarboxylic acid |
| Article Data: | 35 |
| Molecular Structure: | |
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|
|
| Formula: | C6H6O6 |
| Molecular Weight: | 174.11 |
| Synonyms: | Propene-1,2,3-tricarboxylic acid;1,2,3-PROPENETRICARBOXYLIC ACID,(TRANS);Citridic acid;Glutaconic acid, 3-carboxy-;(E)-prop-1-ene-1,2,3-tricarboxylic acid;Pyrocitric acid;2-Pentenedioic acid, 3-carboxy-;Citridinic acid;(Z)-prop-1-ene-1,2,3-tricarboxylic acid;3-Carboxyglutaconic acid;1-Propene-1,2, 3-tricarboxylic acid;Achilleic acid;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;3-carboxy-2-pentenedioic acid;1,2,3-Propenetricarboxylic acid;Equisetic acid;FEMA No. 2010;Achilleaic acid;prop-1-ene-1,2,3-tricarboxylic acid; |
| EINECS: | 207-877-0 |
| Density: | 1.66g/cm3 |
| Melting Point: | 192°C (rough estimate) |
| Boiling Point: | 542.6°C at 760 mmHg |
| Flash Point: | 296°C |
| Safety: | Poison by intravenous route. A synthetic flavoring substance and adjuvant. When heated to decomposition it emits acrid smoke and fumes. |
| PSA: | 111.90000 |
| LogP: | -0.44330 |
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2-amino-propane-1,2,3-tricarboxylic acid
- 499-12-7
1 propene 1,2,3 tricarboxylic acid
| Conditions | Yield |
|---|---|
| With 2-nitrophenyl bromide; copper(l) chloride In cyclohexane at 65 - 115℃; for 7h; Temperature; Concentration; | 81% |
- 499-12-7
1 propene 1,2,3 tricarboxylic acid
| Conditions | Yield |
|---|---|
| at 250 - 280℃; ueberdestilliert die Essigsaeure, dann verseift man mit konz.Salzsaeure und destilliert diese unter vermindertem Druck ab; |
- 872823-24-0
propene-1,1,2,3,3-pentacarboxylic acid pentamethyl ester
- 499-12-7
1 propene 1,2,3 tricarboxylic acid
| Conditions | Yield |
|---|---|
| beim Verseifen; |
- 996-82-7, 34727-00-9, 73177-21-6
sodium diethylmalonate
- 60-29-7
diethyl ether
- 762-21-0
acetylenedicarboxylic acid diethyl ester
A
- 499-12-7
1 propene 1,2,3 tricarboxylic acid
B
- 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate
- 996-82-7, 34727-00-9, 73177-21-6
sodium diethylmalonate
- 762-21-0
acetylenedicarboxylic acid diethyl ester
- 499-12-7
1 propene 1,2,3 tricarboxylic acid
| Conditions | Yield |
|---|---|
| verseift man mit Barytwasser, so resultiert eine Saeure, die in freie Zustande sofort in Kohlendioxyd und Aconitsaeure zerfaellt; |
| Conditions | Yield |
|---|---|
| With hydrogen iodide |
| Conditions | Yield |
|---|---|
| With potassium carbonate |
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- Total:18 Page 1 of 1 1
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Chemistry
Aconitic acid (499-12-7) is also named as propene-1,2,3-tricarboxylic acid;Aconic acid;(1,2,3-Propenetricarboxylic acid);1-Propene-1,2,3-tricarboxylic acid;3-carboxy-2-pentenedioic acid;3-carboxyglutaconic acid;achilleaic acid;citridinic acid,and so on.Aconitic acid(499-12-7) is an organic acid which is white to pale yellow lobular or lamellae crystals at room temperature.
CAS: 499-12-7
Molecular Formula: C6H6O6
Molecular Weight: 174.11
EINECS: 207-877-0
Molecular structure:
XLogP3-AA: -1
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Exact Mass: 174.016438
MonoIsotopic Mass: 174.016438
Topological Polar Surface Area: 112
Heavy Atom Count: 12
Formal Charge: 0
Complexity: 251
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 0
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.57
Molar Refractivity: 34.44 cm3
Molar Volume: 104.8 cm3
Polarizability: 13.65 10-24cm3
Surface Tension: 86.3 dyne/cm
Density: 1.66 g/cm3
Flash Point: 296 °C
Enthalpy of Vaporization: 89.76 kJ/mol
Boiling Point: 542.6 °C at 760 mmHg
Vapour Pressure: 3.29E-13 mmHg at 25°C
Uses
Production
Aconitic acid(499-12-7) can be synthesized as follows:
(HO2CCH2)2COH(CO2H) → HO2CCH=C(CO2H)CH2CO2H + H2O
Toxicity Data With Reference
| 1. | ivn-mus LD50:180 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#00189 . |
RTECS: UD2380000