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Pdta
CAS: 1939-36-2 | C11H18N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1939-36-2
Molecular Formula:
C11H18N2O8
Molecular Mass:
306.27 g/mol
Names and Synonyms:
Pdta
Glycine, N,N′-1,3-propanediylbis[N-(carboxymethyl)-
Acetic acid, (trimethylenedinitrilo)tetra-
N,N′-1,3-Propanediylbis[N-(carboxymethyl)glycine]
Trimethylenediaminetetraacetic acid
1,3-Diaminopropanetetraacetic acid
1,3-Propanediamine-N,N,N′,N′-tetraacetic acid
1,3-PDTA
1,3-Diaminopropane-N,N,N′,N′-tetraacetic acid
1,3-Propanediaminetetraacetic acid
PDTA
NSC 18484
Chelest PD 4H
TMTA
2-([3-[Bis(carboxymethyl)amino]propyl](carboxymethyl)amino)acetic acid
2-[3-[Bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI:
InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
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 | 306.27 g/mol | CAS Common Chemistry |
| 306.2710000000001 g/mol | RDKit | |
| 306.10631553599995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=DMQQXDPCRUGSQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | PDTA | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| LogP | -1.6810999999999965 | RDKit |
| Molar Refractivity | 68.04020000000003 | RDKit |
