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Molecule
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 Mass
- 75.07 g/mol
Identifiers
CAS Registry Number
598-55-0
SMILES
COC(=N)O
InChI Key
GTCAXTIRRLKXRU-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
Names and Synonyms
- Methyl Carbamate Synonym
- Carbamic acid, methyl ester Synonym
- Methyl carbamate Synonym
- Methylurethane Synonym
- Urethylane Synonym
- NSC 3054 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.07 g/mol | CAS Common Chemistry |
| 75.067 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1361 g/cm3 @ 56 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_carbamate | CAS Common Chemistry |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GTCAXTIRRLKXRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | Carbamic acid, methyl ester | CAS Common Chemistry |
| Methyl carbamate | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 0.12556999999999996 | RDKit |
| 0.1256 | RDKit | |
| Molar Refractivity | 17.3645 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 75.0320284 g/mol | RDKit |
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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Quick conversion
MW = 75.07 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H5NO2.
