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Molecule
Sodium Tert-Butoxide
CAS: 865-48-5 · C4H10NaO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 865-48-5
- Molecular Formula
- C4H10NaO
- Molecular Mass
- 97.11 g/mol
Identifiers
CAS Registry Number
865-48-5
SMILES
CC(C)(C)O.[Na]
InChI Key
GSVQWRYRPRJOIM-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O.Na/c1-4(2,3)5;/h5H,1-3H3;
Names and Synonyms
- Sodium Tert-Butoxide Common Name
- 2-Propanol, 2-methyl-, sodium salt (1:1) Synonym
- tert-Butyl alcohol, sodium salt Synonym
- 2-Propanol, 2-methyl-, sodium salt Synonym
- Sodium tert-butoxide Synonym
- tert-Butoxysodium Synonym
- 2-Methyl-2-propanol sodium salt Synonym
- Sodium tert-butylate Synonym
- tert-Butanol sodium salt Synonym
- Sodium tert-butanolate Synonym
- Sodium 2-methylpropan-2-olate Synonym
- Sodium t-butoxide Synonym
- 2-Methylpropan-2-olate sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.11 g/mol | CAS Common Chemistry |
| 97.11299999999999 g/mol | RDKit | |
| 97.113 g/mol | RDKit | |
| 98.121 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.104 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_tert-butoxide | CAS Common Chemistry |
| Canonical SMILES | [Na].OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O.Na/c1-4(2,3)5;/h5H,1-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=GSVQWRYRPRJOIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263-270 °C (decomp) | CAS Common Chemistry |
| Name | Sodium tert-butoxide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.3963999999999999 | RDKit |
| 0.3964 | RDKit | |
| Molar Refractivity | 27.725799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 97.06293422 g/mol | RDKit |
| Boiling Point | 180 °C @ 1 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 = 97.11 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
