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1,1-Dimethylethyl N-Methyl-N-(4-Oxocyclohexyl)Carbamate
CAS: 400899-84-5 | C12H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400899-84-5
Molecular Formula:
C12H21NO3
Molecular Mass:
227.30 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-Methyl-N-(4-Oxocyclohexyl)Carbamate
Carbamic acid, N-methyl-N-(4-oxocyclohexyl)-, 1,1-dimethylethyl ester
Carbamic acid, methyl(4-oxocyclohexyl)-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-methyl-N-(4-oxocyclohexyl)carbamate
tert-Butyl methyl(4-oxocyclohexyl)carbamate
Identifiers:
SMILES:
CN(C(=O)OC(C)(C)C)C1CCC(=O)CC1
InChI:
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9/h9H,5-8H2,1-4H3
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 | 227.30 g/mol | CAS Common Chemistry |
| 227.30399999999992 g/mol | RDKit | |
| 227.152143532 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N(C)C1CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAMGILZSPQRPBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-methyl-N-(4-oxocyclohexyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 2.365 | RDKit |
| Molar Refractivity | 61.26000000000005 | RDKit |
