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Molecule
Pdta
CAS: 1939-36-2 · C11H18N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1939-36-2
- Molecular Formula
- C11H18N2O8
- Molecular Mass
- 306.27 g/mol
Identifiers
CAS Registry Number
1939-36-2
SMILES
O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI Key
DMQQXDPCRUGSQB-UHFFFAOYSA-N
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)
Names and Synonyms
- Pdta Common Name
- Glycine, N,N′-1,3-propanediylbis[N-(carboxymethyl)- Synonym
- Acetic acid, (trimethylenedinitrilo)tetra- Synonym
- N,N′-1,3-Propanediylbis[N-(carboxymethyl)glycine] Synonym
- Trimethylenediaminetetraacetic acid Synonym
- 1,3-Diaminopropanetetraacetic acid Synonym
- 1,3-Propanediamine-N,N,N′,N′-tetraacetic acid Synonym
- 1,3-PDTA Synonym
- 1,3-Diaminopropane-N,N,N′,N′-tetraacetic acid Synonym
- 1,3-Propanediaminetetraacetic acid Synonym
- PDTA Synonym
- NSC 18484 Synonym
- Chelest PD 4H Synonym
- TMTA Synonym
- 2-([3-[Bis(carboxymethyl)amino]propyl](carboxymethyl)amino)acetic acid Synonym
- 2-[3-[Bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.27 g/mol | CAS Common Chemistry |
| 306.2710000000001 g/mol | RDKit | |
| 306.271 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 |
| 155.22 Ų | chempirical lib | |
| LogP | -1.6810999999999965 | RDKit |
| -1.6811 | RDKit | |
| Molar Refractivity | 68.04020000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 306.10631553599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 306.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18N2O8.
