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Molecule
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
Identifiers
CAS Registry Number
83411-71-6
SMILES
CC(CC(C)(C)C)CP(=O)(O)CC(C)CC(C)(C)C
InChI Key
QUXFOKCUIZCKGS-UHFFFAOYSA-N
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)
Names and Synonyms
- Bis(2,4,4-Trimethylpentyl)Phosphinic Acid Synonym
- Phosphinic acid, P,P-bis(2,4,4-trimethylpentyl)- Synonym
- Phosphinic acid, bis(2,4,4-trimethylpentyl)- Synonym
- P,P-Bis(2,4,4-trimethylpentyl)phosphinic acid Synonym
- Bis(2,4,4-trimethylpentyl)phosphinic acid Synonym
- Cyanex 272 Synonym
- Ionquest 290 Synonym
- Cymanex 272 Synonym
- HBTMPP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.43 g/mol | CAS Common Chemistry |
| 290.428 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 @ 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 |
| 5.4014 | RDKit | |
| Molar Refractivity | 86.03130000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 290.23746699 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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100
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40
20
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| 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 = 290.43 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
