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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 Mass:
97.11 g/mol
Names and Synonyms:
Sodium Tert-Butoxide
2-Propanol, 2-methyl-, sodium salt (1:1)
tert-Butyl alcohol, sodium salt
2-Propanol, 2-methyl-, sodium salt
Sodium tert-butoxide
tert-Butoxysodium
2-Methyl-2-propanol sodium salt
Sodium tert-butylate
tert-Butanol sodium salt
Sodium tert-butanolate
Sodium 2-methylpropan-2-olate
Sodium t-butoxide
2-Methylpropan-2-olate sodium
Identifiers:
SMILES:
CC(C)(C)O.[Na]
InChI:
InChI=1S/C4H10O.Na/c1-4(2,3)5;/h5H,1-3H3;
Key Properties
Boiling Point
180 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
263-270 °C (decomp)
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
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 | 97.11 g/mol | CAS Common Chemistry |
| 97.11299999999999 g/mol | RDKit | |
| 97.06293422 g/mol | RDKit | |
| 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 |
| Boiling Point | 180 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 27.725799999999985 | RDKit |
