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Molecule
Carbamic Acid, N-Methyl-, Ethyl Ester
CAS: 105-40-8 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-40-8
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
105-40-8
SMILES
CCOC(O)=NC
InChI Key
SURZCVYFPAXNGN-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)
Names and Synonyms
- Carbamic Acid, N-Methyl-, Ethyl Ester Systematic Name
- Carbamic acid, N-methyl-, ethyl ester Synonym
- Carbamic acid, methyl-, ethyl ester Synonym
- Ethyl N-methylcarbamate Synonym
- N-Methylurethan Synonym
- Methylurethane Synonym
- Ethyl methylcarbamate Synonym
- N-Methylurethane Synonym
- NSC 8836 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.121 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0115 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=SURZCVYFPAXNGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbamic acid, N-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 0.5667 | RDKit |
| 0.57 | chempirical lib | |
| Molar Refractivity | 27.613799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
| Boiling Point | 170 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 103.12 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
