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Ethylacetamide
CAS: 625-50-3 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-50-3
Molecular Formula:
C4H9NO
Molecular Mass:
87.12 g/mol
Names and Synonyms:
Ethylacetamide
Acetamide, N-ethyl-
N-Ethylacetamide
Ethylacetamide
Acetamidoethane
N-Acetylethylamine
NSC 406307
Identifiers:
SMILES:
CCN=C(C)O
InChI:
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
Key Properties
Boiling Point
205 °C
CAS Common Chemistry
Melting Point
79-80 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Density
0.92 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 | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.068413908 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9237 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PMDCZENCAXMSOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | Ethylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.9827000000000001 | RDKit |
| Molar Refractivity | 26.278799999999986 | RDKit |
