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Molecule
1-Oxo-4-Hydroxymethyl-2,6,7-Trioxa-1-Phosphabicyclo[2.2.2]Octane
CAS: 5301-78-0 · C5H9O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5301-78-0
- Molecular Formula
- C5H9O5P
- Molecular Mass
- 180.10 g/mol
Identifiers
CAS Registry Number
5301-78-0
SMILES
O=P12OCC(CO)(CO1)CO2
InChI Key
YASRHLDAFCMIPB-UHFFFAOYSA-N
InChI
InChI=1S/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2
Names and Synonyms
- 1-Oxo-4-Hydroxymethyl-2,6,7-Trioxa-1-Phosphabicyclo[2.2.2]Octane Synonym
- 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol, 1-oxide Synonym
- Pentaerythritol, cyclic phosphate (1:1) Synonym
- Pentaerythritol, cyclic phosphate Synonym
- 4-(Hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane Synonym
- Pentaerythritol phosphate alcohol Synonym
- CN 1137 Synonym
- 2,6,7-Trioxaphosphobicyclo[2.2.2]octane-4-methanol 1-oxide Synonym
- NH 1197 Synonym
- PEPA Synonym
- 1-Oxo-4-hydroxymethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.10 g/mol | CAS Common Chemistry |
| 180.09599999999998 g/mol | RDKit | |
| 180.096 g/mol | RDKit | |
| Canonical SMILES | O=P12OCC(CO)(CO1)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YASRHLDAFCMIPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207.4-214.0 °C | CAS Common Chemistry |
| Name | 1-Oxo-4-hydroxymethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 0.15019999999999994 | RDKit |
| 0.1502 | RDKit | |
| Molar Refractivity | 34.9813 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.018760018 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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40
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.
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MW = 180.10 g/mol. Edit any field — others recompute live.
