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Molecule
Propanephosphonic Acid Anhydride
CAS: 68957-94-8 · C9H21O6P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68957-94-8
- Molecular Formula
- C9H21O6P3
- Molecular Mass
- 318.18 g/mol
Identifiers
CAS Registry Number
68957-94-8
SMILES
CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1
InChI Key
PAQZWJGSJMLPMG-UHFFFAOYSA-N
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
Names and Synonyms
- Propanephosphonic Acid Anhydride Common Name
- 1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide Synonym
- Propylphosphonic anhydride Synonym
- n-Propylphosphonic cyclic anhydride Synonym
- Propanephosphonic acid cyclic anhydride Synonym
- PPACA Synonym
- Propanephosphonic acid cyclic trimer Synonym
- 2,4,6-Tripropyl-1,3,5-trioxa-2,4,6-triphosphinane-2,4,6-trioxide Synonym
- T 3P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.18 g/mol | CAS Common Chemistry |
| 318.18300000000005 g/mol | RDKit | |
| 318.183 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 |
| 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 |
| 78.9 Ų | RDKit | |
| LogP | 4.859100000000004 | RDKit |
| 4.8591 | RDKit | |
| Molar Refractivity | 71.54850000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 318.05509828199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 318.18 g/mol. Edit any field — others recompute live.
