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Molecule
1,1-Dimethylethyl N-(3-Oxocyclohexyl)Carbamate
CAS: 885280-38-6 · C11H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885280-38-6
- Molecular Formula
- C11H19NO3
- Molecular Mass
- 213.28 g/mol
Identifiers
CAS Registry Number
885280-38-6
SMILES
CC(C)(C)OC(O)=NC1CCCC(=O)C1
InChI Key
VGDCXKATFLOEHF-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,12,14)
Names and Synonyms
- 1,1-Dimethylethyl N-(3-Oxocyclohexyl)Carbamate Systematic Name
- Carbamic acid, N-(3-oxocyclohexyl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (3-oxocyclohexyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(3-oxocyclohexyl)carbamate Synonym
- (3-Oxocyclohexyl)carbamic acid tert-butyl ester Synonym
- 3-(((tert-Butoxy)carbonyl)amino)cyclohexanone Synonym
- tert-Butyl (3-oxocyclohexyl)carbamate Synonym
- tert-Butyl N-(3-oxocyclohexyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.28 g/mol | CAS Common Chemistry |
| 213.27699999999993 g/mol | RDKit | |
| 213.277 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CC(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VGDCXKATFLOEHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(3-oxocyclohexyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 2.2272 | RDKit |
| Molar Refractivity | 58.164800000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 213.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 213.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO3.
