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Molecule
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
Identifiers
CAS Registry Number
14593-46-5
SMILES
CCC(C)(C)O.[Na]
InChI Key
GNFRAWUJXCRPHZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O.Na/c1-4-5(2,3)6;/h6H,4H2,1-3H3;
Names and Synonyms
- 2-Butanol, 2-Methyl-, Sodium Salt (1:1) Systematic Name
- 2-Butanol, 2-methyl-, sodium salt (1:1) Synonym
- tert-Pentyl alcohol, sodium salt Synonym
- 2-Butanol, 2-methyl-, sodium salt Synonym
- Sodium, tert-pentyloxide Synonym
- Sodium tert-amyl oxide Synonym
- Sodium 1,1-dimethylpropoxide Synonym
- Sodium tert-pentoxide Synonym
- Sodium tert-pentylate Synonym
- Sodium 2-methylbutoxide Synonym
- tert-Amyl alcohol sodium salt Synonym
- Sodium tert-amylate Synonym
- Sodium 1,1-dimethylpropylate Synonym
- Sodium t-amylate Synonym
- Sodium 2-methyl-2-butoxide Synonym
- Sodium tert-amylate. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.13999999999997 g/mol | RDKit | |
| 112.148 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 111.078584284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 111.14 g/mol. Edit any field — others recompute live.
