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Ethyl Carbamate
CAS: 51-79-6 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-79-6
Molecular Formula:
C3H7NO2
Molecular Mass:
89.09 g/mol
Names and Synonyms:
Ethyl Carbamate
Carbamic acid, ethyl ester
NSC 746
Ethyl carbamate
Urethan
Urethane
Ethylurethane
O-Ethylurethane
Leucethane
Pracarbamine
Ethyl aminoformate
Identifiers:
SMILES:
CCOC(=N)O
InChI:
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
Key Properties
Boiling Point
182-184 °C
CAS Common Chemistry
Melting Point
48-50 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.094 g/mol | RDKit | |
| 89.047678464 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9862 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_carbamate | CAS Common Chemistry |
| Boiling Point | 182-184 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-50 °C | CAS Common Chemistry |
| Name | Carbamic acid, ethyl ester | CAS Common Chemistry |
| Ethyl carbamate | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 0.5156700000000001 | RDKit |
| Molar Refractivity | 21.981499999999997 | RDKit |
