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Bis(2,4,4-Trimethylpentyl)Phosphinic Acid
CAS: 83411-71-6 | C16H35O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83411-71-6
Molecular Formula:
C16H35O2P
Molecular Mass:
290.43 g/mol
Names and Synonyms:
Bis(2,4,4-Trimethylpentyl)Phosphinic Acid
Phosphinic acid, P,P-bis(2,4,4-trimethylpentyl)-
Phosphinic acid, bis(2,4,4-trimethylpentyl)-
P,P-Bis(2,4,4-trimethylpentyl)phosphinic acid
Bis(2,4,4-trimethylpentyl)phosphinic acid
Cyanex 272
Ionquest 290
Cymanex 272
HBTMPP
Identifiers:
SMILES:
CC(CC(C)(C)C)CP(=O)(O)CC(C)CC(C)(C)C
InChI:
InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)
Key Properties
Density
0.92 g/cm³
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 | 290.43 g/mol | CAS Common Chemistry |
| 290.428 g/mol | RDKit | |
| 290.23746699 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(O)(CC(C)CC(C)(C)C)CC(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=QUXFOKCUIZCKGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2,4,4-trimethylpentyl)phosphinic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.401400000000006 | RDKit |
| Molar Refractivity | 86.03130000000006 | RDKit |
