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Di-Tert-Butyl-Iminodicarboxylate
CAS: 51779-32-9 | C10H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51779-32-9
Molecular Formula:
C10H19NO4
Molecular Mass:
217.27 g/mol
Names and Synonyms:
Di-Tert-Butyl-Iminodicarboxylate
Imidodicarbonic acid, 1,3-bis(1,1-dimethylethyl) ester
Imidodicarbonic acid, bis(1,1-dimethylethyl) ester
Imidodicarboxylic acid, di-tert-butyl ester
1,3-Bis(1,1-dimethylethyl) imidodicarbonate
Di-tert-butyl imidodicarbonate
Di-tert-butyl imidodicarboxylate
Bis(tert-butoxycarbonyl)amine
Di-tert-butyl iminodicarboxylate
NSC 131088
Bis(Boc)amine
Iminodicarboxylic acid di(tert-butyl) ester
tert-Butyl N-(tert-butoxycarbonyl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N=C(O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)
Key Properties
Melting Point
118-120 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.265 g/mol | RDKit | |
| 217.131408088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Di-tert-butyl-iminodicarboxylate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XCAQIUOFDMREBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,3-Bis(1,1-dimethylethyl) imidodicarbonate | CAS Common Chemistry |
| Di-tert-butyl-iminodicarboxylate | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.6506000000000007 | RDKit |
| Molar Refractivity | 57.13580000000004 | RDKit |
