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Sodium Butoxide
CAS: 2372-45-4 | C4H10NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2372-45-4
Molecular Formula:
C4H10NaO
Molecular Weight:
97.11299999999999 g/mol
Names and Synonyms:
Sodium Butoxide
Sodium butanolate
Sodium n-butoxide
Sodium n-butylate
Sodium 1-butoxide
Sodium butylate
1-Butanol, sodium salt
Sodium butoxide
Butyl alcohol, sodium salt
1-Butanol, sodium salt (1:1)
Identifiers:
SMILES:
CCCCO.[Na]
InChI:
InChI=1S/C4H10O.Na/c1-2-3-4-5;/h5H,2-4H2,1H3;
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 97.11 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-canonical-smile | [Na].OCCCC None | Legacy Database |
| cas-density | 0.861 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O.Na/c1-2-3-4-5;/h5H,2-4H2,1H3; None | Legacy Database |
| cas-inchi-key | InChIKey=BDFJWKALVSRGSR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -21 °C None | Legacy Database |
| cas-name | Sodium butoxide None | Legacy Database |
| LogP | 0.39799999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.11299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.06293422 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.747799999999987 | RDKit |
