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1,1-Dimethylethyl Carbamate
CAS: 4248-19-5 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4248-19-5
Molecular Formula:
C5H11NO2
Molecular Mass:
117.15 g/mol
Names and Synonyms:
1,1-Dimethylethyl Carbamate
Carbamic acid, 1,1-dimethylethyl ester
Carbamic acid, tert-butyl ester
1,1-Dimethylethyl carbamate
tert-Butyl carbamate
O-tert-Butyl carbamate
NSC 131089
Carbamic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=N)O
InChI:
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
Key Properties
Melting Point
105-108 °C
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 | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=LFKDJXLFVYVEFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-108 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl carbamate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 1.29427 | RDKit |
| Molar Refractivity | 31.19349999999999 | RDKit |
