Back to Search
Octylphosphonic Acid
CAS: 4724-48-5 | C8H19O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4724-48-5
Molecular Formula:
C8H19O3P
Molecular Mass:
194.21 g/mol
Names and Synonyms:
Octylphosphonic Acid
Phosphonic acid, P-octyl-
Phosphonic acid, octyl-
P-Octylphosphonic acid
Octanephosphonic acid
1-Octanephosphonic acid
Octylphosphonic acid
n-Octylphosphonic acid
n-Octyl-1-phosphonic acid
Hostaphat OPS 75E
Hostaphat OPS 100
Identifiers:
SMILES:
CCCCCCCCP(=O)(O)O
InChI:
InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)
Key Properties
Boiling Point
170 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
99.5-100.5 °C @ Solvent: Hexane
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 | 194.21 g/mol | CAS Common Chemistry |
| 194.211 g/mol | RDKit | |
| 194.10718109799998 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.28710000000003 | RDKit |
