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Molecule
P-[1-(Butylamino)-1-Methylethyl]Phosphinic Acid
CAS: 17316-67-5 · C7H18NO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17316-67-5
- Molecular Formula
- C7H18NO2P
- Molecular Mass
- 179.20 g/mol
Identifiers
CAS Registry Number
17316-67-5
SMILES
CCCCNC(C)(C)[PH](=O)O
InChI Key
WCXWARPXYQCRPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8,11H,4-6H2,1-3H3,(H,9,10)
Names and Synonyms
- P-[1-(Butylamino)-1-Methylethyl]Phosphinic Acid Synonym
- Phosphinic acid, P-[1-(butylamino)-1-methylethyl]- Synonym
- Phosphinic acid, [1-(butylamino)-1-methylethyl]- Synonym
- P-[1-(Butylamino)-1-methylethyl]phosphinic acid Synonym
- 1-(Butylamino)-1-methylethylphosphonous acid Synonym
- Butaphosphan Synonym
- Butafosfan Synonym
- (1-Butylamino-1-methyl-ethyl)-phosphinic acid Synonym
- [2-(Butylamino)propan-2-yl]phosphinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.20 g/mol | CAS Common Chemistry |
| 179.2 g/mol | RDKit | |
| Canonical SMILES | O=P(O)C(NCCCC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8,11H,4-6H2,1-3H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WCXWARPXYQCRPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | P-[1-(Butylamino)-1-methylethyl]phosphinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.5792000000000002 | RDKit |
| 1.5792 | RDKit | |
| Molar Refractivity | 48.21000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.10751544599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
External Resources
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MW = 179.20 g/mol. Edit any field — others recompute live.
