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2-Butanol, 2-Methyl-, Sodium Salt (1:1)
CAS: 14593-46-5 | C5H12NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14593-46-5
Molecular Formula:
C5H12NaO
Molecular Weight:
111.13999999999997 g/mol
Names and Synonyms:
2-Butanol, 2-Methyl-, Sodium Salt (1:1)
Sodium tert-amylate.
Sodium 2-methyl-2-butoxide
Sodium t-amylate
Sodium 1,1-dimethylpropylate
Sodium tert-amylate
tert-Amyl alcohol sodium salt
Sodium 2-methylbutoxide
Sodium tert-pentylate
Sodium tert-pentoxide
Sodium 1,1-dimethylpropoxide
Sodium tert-amyl oxide
Sodium, tert-pentyloxide
2-Butanol, 2-methyl-, sodium salt
tert-Pentyl alcohol, sodium salt
2-Butanol, 2-methyl-, sodium salt (1:1)
Identifiers:
SMILES:
CCC(C)(C)O.[Na]
InChI:
InChI=1S/C5H12O.Na/c1-4-5(2,3)6;/h6H,4H2,1-3H3;
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.13999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.078584284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7865 | RDKit |
| molecular_mass | 111.14 g/mol | Legacy Database |
| cas-canonical-smile | [Na].OC(C)(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O.Na/c1-4-5(2,3)6;/h6H,4H2,1-3H3; None | Legacy Database |
| cas-inchi-key | InChIKey=GNFRAWUJXCRPHZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Butanol, 2-methyl-, sodium salt (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.34279999999998 | RDKit |
