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3-Ethyl-1,5-Dihydro-4-Methyl-2H-Pyrrol-2-One
CAS: 766-36-9 | C7H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-36-9
Molecular Formula:
C7H11NO
Molecular Weight:
125.17099999999998 g/mol
Names and Synonyms:
3-Ethyl-1,5-Dihydro-4-Methyl-2H-Pyrrol-2-One
2H-Pyrrol-2-one, 3-ethyl-1,5-dihydro-4-methyl-
3-Pyrrolin-2-one, 3-ethyl-4-methyl-
3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one
3-Ethyl-4-methyl-3-pyrrolin-2-one
3-Ethyl-4-methyl-2-oxo-3-pyrroline
3-Ethyl-4-methyl-1,5-dihydropyrrol-2-one
3-Ethyl-4-methylpyrrolin-2-one
3-Ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one
3-Ethyl-1,2-dihydro-4-methyl-5H-pyrrol-2-one
Identifiers:
SMILES:
CCC1=C(C)CN=C1O
InChI:
InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NCC(=C1CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=YCTNTSVMJWIYTQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 100-101 °C None | Legacy Database |
| cas-name | 3-Ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one None | Legacy Database |
| LogP | 1.683 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.17099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.9218 | RDKit |
