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Sodium Tert-Butoxide
CAS: 865-48-5 | C4H10NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
865-48-5
Molecular Formula:
C4H10NaO
Molecular Weight:
97.11299999999999 g/mol
Names and Synonyms:
Sodium Tert-Butoxide
2-Methylpropan-2-olate sodium
Sodium t-butoxide
Sodium 2-methylpropan-2-olate
Sodium tert-butanolate
tert-Butanol sodium salt
Sodium tert-butylate
2-Methyl-2-propanol sodium salt
tert-Butoxysodium
Sodium tert-butoxide
2-Propanol, 2-methyl-, sodium salt
tert-Butyl alcohol, sodium salt
2-Propanol, 2-methyl-, sodium salt (1:1)
Identifiers:
SMILES:
CC(C)(C)O.[Na]
InChI:
InChI=1S/C4H10O.Na/c1-4(2,3)5;/h5H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 97.11 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_tert-butoxide None | Legacy Database |
| cas-boiling-point | 180 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | [Na].OC(C)(C)C None | Legacy Database |
| cas-density | 1.104 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O.Na/c1-4(2,3)5;/h5H,1-3H3; None | Legacy Database |
| cas-inchi-key | InChIKey=GSVQWRYRPRJOIM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 263-270 °C (decomp) None | Legacy Database |
| cas-name | Sodium tert-butoxide None | Legacy Database |
| wikipedia-name | Sodium tert-butoxide None | Legacy Database |
| LogP | 0.3963999999999999 | 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 | 0 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 | 27.725799999999985 | RDKit |
