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Molecule
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
Identifiers
CAS Registry Number
870-50-8
SMILES
CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C
InChI Key
QKSQWQOAUQFORH-UHFFFAOYSA-N
InChI
InChI=1S/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3
Names and Synonyms
- Di-Tert-Butyl Azodicarboxylate Common Name
- 1,2-Diazenedicarboxylic acid, 1,2-bis(1,1-dimethylethyl) ester Synonym
- Formic acid, azodi-, di-tert-butyl ester Synonym
- Diazenedicarboxylic acid, bis(1,1-dimethylethyl) ester Synonym
- Di-tert-butyl azodiformate Synonym
- Di-tert-butyl azodicarboxylate Synonym
- Azodicarboxylic acid di-tert-butyl ester Synonym
- Di-tert-butyl diazodicarboxylate Synonym
- DBAD Synonym
- NSC 109889 Synonym
- Bis(1,1-dimethylethyl)azodicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.26399999999995 g/mol | RDKit | |
| 230.264 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 |
| 77.32 Ų | RDKit | |
| LogP | 3.3088000000000015 | RDKit |
| 3.3088 | RDKit | |
| Molar Refractivity | 57.32400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 230.126657056 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 = 230.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18N2O4.
