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Molecule
1-Butanol, Niobium(5+) Salt (5:1)
CAS: 51030-47-8 · C4H10NbO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51030-47-8
- Molecular Formula
- C4H10NbO
- Molecular Mass
- 167.03 g/mol
Identifiers
CAS Registry Number
51030-47-8
SMILES
CCCCO.[Nb]
InChI Key
GCXYGTYQHDSNHG-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O.Nb/c1-2-3-4-5;/h5H,2-4H2,1H3;
Names and Synonyms
- 1-Butanol, Niobium(5+) Salt (5:1) Systematic Name
- 1-Butanol, niobium(5+) salt (5:1) Synonym
- 1-Butanol, niobium(5+) salt Synonym
- Niobium butoxide (Nb(OBu)5) Synonym
- Niobium pentabutoxide Synonym
- Niobium(V) butoxide Synonym
- Pentakisbutoxyniobium Synonym
- Niobium butoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.03 g/mol | CAS Common Chemistry |
| 167.029 g/mol | RDKit | |
| 170.053 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.090 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Nb].OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O.Nb/c1-2-3-4-5;/h5H,2-4H2,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=GCXYGTYQHDSNHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butanol, niobium(5+) salt (5:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7763 | RDKit |
| Molar Refractivity | 21.993799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.97954304 g/mol | RDKit |
| Boiling Point | 197 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.03 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
