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Molecule
1,1-Dimethylethyl N-3-Furanylcarbamate
CAS: 56267-48-2 · C9H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56267-48-2
- Molecular Formula
- C9H13NO3
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
56267-48-2
SMILES
CC(C)(C)OC(O)=Nc1ccoc1
InChI Key
SBFLPNJYWRKWFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-4-5-12-6-7/h4-6H,1-3H3,(H,10,11)
Names and Synonyms
- 1,1-Dimethylethyl N-3-Furanylcarbamate Synonym
- Carbamic acid, N-3-furanyl-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, 3-furanyl-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-3-furanylcarbamate Synonym
- tert-Butyl 3-furancarbamate Synonym
- tert-Butyl 3-furanylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.207 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-4-5-12-6-7/h4-6H,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SBFLPNJYWRKWFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-3-furanylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.96 Ų | RDKit |
| LogP | 2.6402 | RDKit |
| Molar Refractivity | 49.26980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 183.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| 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 = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO3.
