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| CAS No.: | 99590-86-0 |
|---|---|
| Name: | EGTA/AM |
| Molecular Structure: | |
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| Formula: | C26H40N2O18 |
| Molecular Weight: | 668.60 |
| Synonyms: | Egta-am;6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(2-((acetyloxy)methoxy)-2-oxoethyl)-, bis((acetyloxy)methyl) ester;EGTA acetoxymethyl ester;Egta-AME; |
| Density: | 1.303 g/cm3 |
| Boiling Point: | 664.2 °C at 760 mmHg |
| Flash Point: | 355.5 °C |
| PSA: | 235.34000 |
| LogP: | -2.12120 |
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Specification
The 3,12-Bis[2-[(acetyloxy)methoxy]-2-oxoethyl]-6,9-dioxa-3,12-diazatetradecanedioic acid 1,14-bis[(acetyloxy)methyl] ester, with the CAS registry number 99590-86-0, is also known as Egta-AME. This chemical's molecular formula is C26H40N2O18 and molecular weight is 668.60. Its IUPAC name is called acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]amino]acetate.
Physical properties about 3,12-Bis[2-[(acetyloxy)methoxy]-2-oxoethyl]-6,9-dioxa-3,12-diazatetradecanedioic acid 1,14-bis[(acetyloxy)methyl] ester are: (1)ACD/LogP: 0.0; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.47; (8)ACD/KOC (pH 7.4): 25.65; (9)#H bond acceptors: 20; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 33; (12)Index of Refraction: 1.487; (13)Molar Refractivity: 147.63 cm3; (14)Molar Volume: 512.7 cm3; (15)Surface Tension: 48.7 dyne/cm; (16)Density: 1.303 g/cm3; (17)Flash Point: 355.5 °C; (18)Enthalpy of Vaporization: 97.68 kJ/mol; (19)Boiling Point: 664.2 °C at 760 mmHg; (20)Vapour Pressure: 1.65E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OCOC(=O)CN(CCOCCOCCN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
(2)InChI: InChI=1S/C26H40N2O18/c1-19(29)39-15-43-23(33)11-27(12-24(34)44-16-40-20(2)30)5-7-37-9-10-38-8-6-28(13-25(35)45-17-41-21(3)31)14-26(36)46-18-42-22(4)32/h5-18H2,1-4H3
(3)InChIKey: GNJXVFXIDHCCKR-UHFFFAOYSA-N