Back to Search
Propanephosphonic Acid Anhydride
CAS: 68957-94-8 | C9H21O6P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68957-94-8
Molecular Formula:
C9H21O6P3
Molecular Mass:
318.18 g/mol
Names and Synonyms:
Propanephosphonic Acid Anhydride
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
Propylphosphonic anhydride
n-Propylphosphonic cyclic anhydride
Propanephosphonic acid cyclic anhydride
PPACA
Propanephosphonic acid cyclic trimer
2,4,6-Tripropyl-1,3,5-trioxa-2,4,6-triphosphinane-2,4,6-trioxide
T 3P
Identifiers:
SMILES:
CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1
InChI:
InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3
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 | 318.18 g/mol | CAS Common Chemistry |
| 318.18300000000005 g/mol | RDKit | |
| 318.05509828199996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propanephosphonic_acid_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=P1(OP(=O)(OP(=O)(O1)CCC)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAQZWJGSJMLPMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propylphosphonic anhydride | CAS Common Chemistry |
| Propanephosphonic acid anhydride | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| LogP | 4.859100000000004 | RDKit |
| Molar Refractivity | 71.54850000000005 | RDKit |
