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Cas Database |
| Name |
1,2-Cyclohexylenedinitrilotetraacetic acid |
EINECS | 236-308-9 |
| CAS No. | 13291-61-7 | Density | 1.48 g/cm3 |
| PSA | 155.68000 | LogP | -0.76000 |
| Solubility | 425.4g/L at 25℃ | Melting Point |
213-216 °C(lit.) |
| Formula | C14H22N2O8 | Boiling Point | 670.8 °C at 760 mmHg |
| Molecular Weight | 346.337 | Flash Point | 359.5 °C |
| Transport Information | N/A | Appearance | white powder |
| Safety | 26 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Aceticacid, (1,2-cyclohexylenedinitrilo)tetra-, trans- (8CI);Glycine,N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-, trans-;CDTA;CGTA;Chel 600;Chel CD;Chelaton 4;Chelaton IV;Complexon IV;CyDTA;DCTA;Titriplex IV;trans-(1,2-Cyclohexylenedinitrilo)tetraacetic acid;trans-(?à)-N,N'-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine];trans-1,2-Cyclohexanediamine-N,N,N',N'-tetraacetic acid;trans-1,2-Cyclohexanediaminetetraacetic acid;trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid;trans-1,2-Diaminocyclohexanetetraacetic acid; |
Article Data | 4 |
1,2-Cyclohexylenedinitrilotetraacetic acid Synthetic route
- 50-00-0
formaldehyd
- 1121-22-8, 1436-59-5, 20439-47-8, 21436-03-3, 41013-43-8, 694-83-7
trans-1,2-Diaminocyclohexane
- 143-33-9
sodium cyanide
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; water at 70℃; unter vermindertem Druck; |
- 1121-22-8, 1436-59-5, 20439-47-8, 21436-03-3, 41013-43-8, 694-83-7
trans-1,2-Diaminocyclohexane
- 79-11-8
chloroacetic acid
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 90 - 95℃; |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
- 95-54-5
1,2-diamino-benzene
| Conditions | Yield |
|---|---|
| at 140 - 180℃; | 95% |
| In ethylene glycol at 140 - 180℃; | 95% |
| at 180 - 200℃; |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
- 7732-18-5
water
- 7722-84-1
dihydrogen peroxide
- 7550-45-0
titanium tetrachloride
- 1310-73-2
sodium hydroxide
| Conditions | Yield |
|---|---|
| In water acid dissolved in H2O at pH 6.0 with NaOH, soln. added to TiCl4, H2O2 added, pH adjusted to 5.5 (NaOH), stirred for 5 h; soln. kept in refrigerator for 5 d; elem. anal.; | 95% |
| Conditions | Yield |
|---|---|
| With NH4OH In water acid dissolved in H2O at pH 6.0 with NH4OH, soln. added to TiCl4; ppt. collected, washed (cold H2O, ethanol); elem. anal.; | 95% |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
| Conditions | Yield |
|---|---|
| With pyridine; acetic anhydride at 55 - 60℃; for 3h; | 94% |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In hydrogenchloride; acetic acid a soln. of PdCl2 in aq. HCl was mixed with a soln. of the aminocarbonic acid in acetic acid, addn. of concd. HCl; slow evapd. in a water bath, recrystd. from 1 M HCl; elem. anal.; | 91% |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
- 759403-02-6
cobalt(II) carbonate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water byproducts: CO2, H2O; water added to a mixt. of CoCO3 and ligand, mixt. heated to 70°C, 30% H2O2 added, soln. stirred at 70°C for 15 min, RbOH added, reacted for 15 min; under N2; cold EtOH added to the filtrate, mixt. stirred for 30 min at 0°C, filtered, ppt. washed with EtOH, acetone, and dried in vac. at 120°C for 16 h; elem. anal.; | 90.9% |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
- 759403-02-6
cobalt(II) carbonate
| Conditions | Yield |
|---|---|
| With potassium hydroxide; dihydrogen peroxide In water byproducts: CO2, H2O; water added to a mixt. of CoCO3 and ligand, mixt. heated to 70°C, 30% H2O2 added, soln. stirred at 70°C for 15 min, KOH added, reacted for 15 min; under N2; cold EtOH added to the filtrate, mixt. stirred for 30 min at 0°C, filtered, ppt. washed with EtOH, acetone, and dried in vac. at 120°C for 16 h; elem. anal.; | 88.7% |
- 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid
- 759403-02-6
cobalt(II) carbonate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water byproducts: CO2, H2O; water added to a mixt. of CoCO3 and ligand, mixt. heated to 70°C, 30% H2O2 added, soln. stirred at 70°C for 15 min, CsOH added, reacted for 15 min; under N2; cold EtOH added to the filtrate, mixt. stirred for 30 min at 0°C, filtered, ppt. washed with EtOH, acetone, and dried in vac. at 120°C for 16 h; elem. anal.; | 88.5% |
1,2-Cyclohexylenedinitrilotetraacetic acid Specification
The Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel-, with the CAS registry number 13291-61-7 and EINECS registry number 236-308-9, has the systematic name of 2,2',2'',2'''-[(1R,2R)-cyclohexane-1,2-diyldinitrilo]tetraacetic acid. It is a kind of white powder, and the molecular formula of the chemical is C14H22N2O8.
The characteristics of Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel- are as followings: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.87; (4)ACD/LogD (pH 7.4): -5.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 111.68 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 79.15 cm3; (15)Molar Volume: 232.6 cm3; (16)Polarizability: 31.37×10-24cm3; (17)Surface Tension: 81.3 dyne/cm; (18)Density: 1.48 g/cm3; (19)Flash Point: 359.5 °C; (20)Enthalpy of Vaporization: 107.45 kJ/mol; (21)Boiling Point: 670.8 °C at 760 mmHg; (22)Vapour Pressure: 9.77E-20 mmHg at 25°C.
Uses of Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel-: It can be used to produce trans-1,2-diaminocyclohexane-N,N,N',N'-tetraacetic acid dianhydride. This reaction will need reagent Ac2O, pyridine. The reaction time is 3 hours with temperature of 55-60°C, and the yield is about 94%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
(2)InChI: InChI=1/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1
(3)InChIKey: FCKYPQBAHLOOJQ-NXEZZACHBZ
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