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Hexanediaminetetra(Methylenephosphonic Acid)
CAS: 23605-74-5 | C10H28N2O12P4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23605-74-5
Molecular Formula:
C10H28N2O12P4
Molecular Mass:
492.23 g/mol
Names and Synonyms:
Hexanediaminetetra(Methylenephosphonic Acid)
Phosphonic acid, P,P′,P′′,P′′′-[1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-
Hexamethylenedinitrilotetrakis(methylphosphonic acid)
HDTMPA
Phosphonic acid, [hexamethylenebis(nitrilodimethylene)]tetra-
Phosphonic acid, [1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-
P,P′,P′′,P′′′-[1,6-Hexanediylbis[nitrilobis(methylene)]]tetrakis[phosphonic acid]
N,N,N′,N′-Hexamethylenediaminetetra(methylenephosphonic acid)
(Hexamethylenedinitrilo)tetrakis[methylenephosphonic acid]
1,6-Hexanediaminetetrakis(methylene phosphonic acid)
Dequest 2051
HDTMP
N,N,N′,N′-1,6-Hexamethylenediaminetetrakis(methylenephosphonic acid)
Briquest 462
Hexanediaminetetra(methylenephosphonic acid)
Identifiers:
SMILES:
O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChI:
InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
Key Properties
Melting Point
242 °C
CAS Common Chemistry
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 | 492.23 g/mol | CAS Common Chemistry |
| 492.2320000000001 g/mol | RDKit | |
| 492.05927085599984 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=KIDJHPQACZGFTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | Hexanediaminetetra(methylenephosphonic acid) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 236.59999999999997 Ų | RDKit |
| LogP | -0.30840000000000045 | RDKit |
| Molar Refractivity | 99.52440000000001 | RDKit |
