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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 Mass:
111.14 g/mol
Names and Synonyms:
2-Butanol, 2-Methyl-, Sodium Salt (1:1)
2-Butanol, 2-methyl-, sodium salt (1:1)
tert-Pentyl alcohol, sodium salt
2-Butanol, 2-methyl-, sodium salt
Sodium, tert-pentyloxide
Sodium tert-amyl oxide
Sodium 1,1-dimethylpropoxide
Sodium tert-pentoxide
Sodium tert-pentylate
Sodium 2-methylbutoxide
tert-Amyl alcohol sodium salt
Sodium tert-amylate
Sodium 1,1-dimethylpropylate
Sodium t-amylate
Sodium 2-methyl-2-butoxide
Sodium tert-amylate.
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.13999999999997 g/mol | RDKit | |
| 111.078584284 g/mol | RDKit | |
| Canonical SMILES | [Na].OC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O.Na/c1-4-5(2,3)6;/h6H,4H2,1-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=GNFRAWUJXCRPHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butanol, 2-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7865 | RDKit |
| Molar Refractivity | 32.34279999999998 | RDKit |
