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Molecule
1,1-Dimethylethyl N-Methyl-N-(4-Oxocyclohexyl)Carbamate
CAS: 400899-84-5 · C12H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 400899-84-5
- Molecular Formula
- C12H21NO3
- Molecular Mass
- 227.30 g/mol
Identifiers
CAS Registry Number
400899-84-5
SMILES
CN(C(=O)OC(C)(C)C)C1CCC(=O)CC1
InChI Key
JAMGILZSPQRPBH-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl N-Methyl-N-(4-Oxocyclohexyl)Carbamate Synonym
- Carbamic acid, N-methyl-N-(4-oxocyclohexyl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, methyl(4-oxocyclohexyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-methyl-N-(4-oxocyclohexyl)carbamate Synonym
- tert-Butyl methyl(4-oxocyclohexyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.30 g/mol | CAS Common Chemistry |
| 227.30399999999992 g/mol | RDKit | |
| 227.304 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 2.365 | RDKit |
| Molar Refractivity | 61.26000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 227.152143532 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.
External Resources
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MW = 227.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21NO3.
