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Hexamethylenediaminetetraacetic Acid
CAS: 1633-00-7 | C14H24N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1633-00-7
Molecular Formula:
C14H24N2O8
Molecular Mass:
348.35 g/mol
Names and Synonyms:
Hexamethylenediaminetetraacetic Acid
Glycine, N,N′-1,6-hexanediylbis[N-(carboxymethyl)-
Acetic acid, (hexamethylenedinitrilo)tetra-
N,N′-1,6-Hexanediylbis[N-(carboxymethyl)glycine]
1,6-Hexanediamine-N,N,N′,N′-tetraacetic acid
Hexamethylenediaminetetraacetic acid
1,6-Hexamethylenediamine-N,N,N′,N′-tetraacetic acid
2-[6-[Bis(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid
2-([6-[Bis(carboxymethyl)amino]hexyl](carboxymethyl)amino)acetic acid
Identifiers:
SMILES:
O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI:
InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.35 g/mol | CAS Common Chemistry |
| 348.3520000000001 g/mol | RDKit | |
| 348.15326572799995 g/mol | RDKit | |
| 348.352 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCCCCCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=YGDVXSDNEFDTGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexamethylenediaminetetraacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| 155.22 Ų | chempirical lib | |
| LogP | -0.5107999999999973 | RDKit |
| -0.5108 | RDKit | |
| 1.47 | chempirical lib | |
| Molar Refractivity | 81.89120000000005 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib |
