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Di-Tert-Butyl Azodicarboxylate
CAS: 870-50-8 | C10H18N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
870-50-8
Molecular Formula:
C10H18N2O4
Molecular Mass:
230.26 g/mol
Names and Synonyms:
Di-Tert-Butyl Azodicarboxylate
1,2-Diazenedicarboxylic acid, 1,2-bis(1,1-dimethylethyl) ester
Formic acid, azodi-, di-tert-butyl ester
Diazenedicarboxylic acid, bis(1,1-dimethylethyl) ester
Di-tert-butyl azodiformate
Di-tert-butyl azodicarboxylate
Azodicarboxylic acid di-tert-butyl ester
Di-tert-butyl diazodicarboxylate
DBAD
NSC 109889
Bis(1,1-dimethylethyl)azodicarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3
Key Properties
Melting Point
85-87 °C @ Solvent: Hexane
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 | 230.26 g/mol | CAS Common Chemistry |
| 230.26399999999995 g/mol | RDKit | |
| 230.126657056 g/mol | RDKit | |
| Canonical SMILES | O=C(N=NC(=O)OC(C)(C)C)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKSQWQOAUQFORH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Di-tert-butyl azodicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.32000000000001 Ų | RDKit |
| LogP | 3.3088000000000015 | RDKit |
| Molar Refractivity | 57.32400000000004 | RDKit |
