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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 Weight:
348.3520000000001 g/mol
Names and Synonyms:
Hexamethylenediaminetetraacetic Acid
2-([6-[Bis(carboxymethyl)amino]hexyl](carboxymethyl)amino)acetic acid
1,6-Hexamethylenediamine-N,N,N′,N′-tetraacetic acid
Acetic acid, (hexamethylenedinitrilo)tetra-
2-[6-[Bis(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid
Hexamethylenediaminetetraacetic acid
1,6-Hexanediamine-N,N,N′,N′-tetraacetic acid
N,N′-1,6-Hexanediylbis[N-(carboxymethyl)glycine]
Glycine, N,N′-1,6-hexanediylbis[N-(carboxymethyl)-
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 348.3520000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 348.15326572799995 g/mol | RDKit |
| Heavy | Heavy Atom Count | 24 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 15 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 155.68 Ų | RDKit |
| Physical Properties | LogP | -0.5107999999999973 | RDKit |
| molecular_mass | 348.35 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)CN(CC(=O)O)CCCCCCN(CC(=O)O)CC(=O)O | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=YGDVXSDNEFDTGV-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Hexamethylenediaminetetraacetic acid | Legacy Database | |
| Molar | Molar Refractivity | 81.89120000000005 | RDKit |
