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Molecule
Octylphosphonic Acid
CAS: 4724-48-5 · C8H19O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4724-48-5
- Molecular Formula
- C8H19O3P
- Molecular Mass
- 194.21 g/mol
Identifiers
CAS Registry Number
4724-48-5
SMILES
CCCCCCCCP(=O)(O)O
InChI Key
NJGCRMAPOWGWMW-UHFFFAOYSA-N
InChI
InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)
Names and Synonyms
- Octylphosphonic Acid Synonym
- Phosphonic acid, P-octyl- Synonym
- Phosphonic acid, octyl- Synonym
- P-Octylphosphonic acid Synonym
- Octanephosphonic acid Synonym
- 1-Octanephosphonic acid Synonym
- Octylphosphonic acid Synonym
- n-Octylphosphonic acid Synonym
- n-Octyl-1-phosphonic acid Synonym
- Hostaphat OPS 75E Synonym
- Hostaphat OPS 100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.21 g/mol | CAS Common Chemistry |
| 194.211 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NJGCRMAPOWGWMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5-100.5 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Octylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.5246000000000013 | RDKit |
| 2.5246 | RDKit | |
| Molar Refractivity | 50.28710000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.10718109799998 g/mol | RDKit |
| Boiling Point | 170 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 194.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19O3P.
