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Methyl Carbamate
CAS: 598-55-0 | C2H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-55-0
Molecular Formula:
C2H5NO2
Molecular Weight:
75.067 g/mol
Names and Synonyms:
Methyl Carbamate
Synonym
Carbamic acid, methyl ester
Synonym
Methyl carbamate
Synonym
Methylurethane
Synonym
Urethylane
Synonym
NSC 3054
Synonym
Identifiers:
SMILES:
COC(=N)O
InChI:
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 75.07 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_carbamate None | Legacy Database |
| cas-boiling-point | 177 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)N None | Legacy Database |
| cas-density | 1.1361 g/cm3 @ Temp: 56 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=GTCAXTIRRLKXRU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52-54 °C None | Legacy Database |
| cas-name | Carbamic acid, methyl ester None | Legacy Database |
| wikipedia-name | Methyl carbamate None | Legacy Database |
| LogP | 0.12556999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 75.067 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.31 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.3645 | RDKit |