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Di-Tert-Butyl Dicarbonate
CAS: 24424-99-5 | C10H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24424-99-5
Molecular Formula:
C10H18O5
Molecular Mass:
218.25 g/mol
Names and Synonyms:
Di-Tert-Butyl Dicarbonate
Dicarbonic acid, 1,3-bis(1,1-dimethylethyl) ester
Formic acid, oxydi-, di-tert-butyl ester
Dicarbonic acid, bis(1,1-dimethylethyl) ester
Pyrocarbonic acid di-tert-butyl ester
Di-tert-butyl pyrocarbonate
Di-tert-butyl dicarbonate
Bis(1,1-dimethylethyl) dicarbonate
Di-tert-butyl oxydiformate
BOC-anhydride
(Boc)2O
tert-Butyl dicarbonate
tert-Butoxycarbonyl anhydride
Bis(tert-butyl) dicarbonate
Bis(tert-butoxycarbonyl) ether
tert-Butoxycarbonyl tert-butyl carbonate
di-tert-butyl dicarbonate
tert-Butoxycarboxylic anhydride
Identifiers:
SMILES:
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
Key Properties
Boiling Point
64-67 °C @ Press: 1 Torr
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 | 218.25 g/mol | CAS Common Chemistry |
| 218.24899999999997 g/mol | RDKit | |
| 218.115423676 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Di-tert-butyl_dicarbonate | CAS Common Chemistry |
| Boiling Point | 64-67 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)OC(C)(C)C)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYHSDKLCOJIUFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Di-tert-butyl dicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 2.8732000000000015 | RDKit |
| Molar Refractivity | 53.55300000000004 | RDKit |
