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Molecule
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
Identifiers
CAS Registry Number
4248-19-5
SMILES
CC(C)(C)OC(=N)O
InChI Key
LFKDJXLFVYVEFG-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
Names and Synonyms
- 1,1-Dimethylethyl Carbamate Synonym
- Carbamic acid, 1,1-dimethylethyl ester Synonym
- Carbamic acid, tert-butyl ester Synonym
- 1,1-Dimethylethyl carbamate Synonym
- tert-Butyl carbamate Synonym
- O-tert-Butyl carbamate Synonym
- NSC 131089 Synonym
- Carbamic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 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 |
| 1.2943 | RDKit | |
| Molar Refractivity | 31.19349999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
