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1-(2,4-Dimethyl-1H-Pyrrol-3-Yl)Ethanone
CAS: 2386-25-6 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2386-25-6
Molecular Formula:
C8H11NO
Molecular Mass:
137.18 g/mol
Names and Synonyms:
1-(2,4-Dimethyl-1H-Pyrrol-3-Yl)Ethanone
Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)-
Ketone, 2,4-dimethylpyrrol-3-yl methyl
1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone
2,4-Dimethyl-3-acetylpyrrole
3-Acetyl-2,4-dimethylpyrrole
2,4-Dimethylpyrrol-3-yl methyl ketone
NSC 10759
1-(2,4-Dimethyl-1-hydro-pyrrol-3-yl)ethanone
3-Acetyl-2,4-dimethyl-1H-pyrrole
1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(C)c[nH]c1C
InChI:
InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
Key Properties
Boiling Point
170-173 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
139 °C
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 | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Boiling Point | 170-173 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(=CNC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGZCKCJMYREIKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.8341399999999999 | RDKit |
| Molar Refractivity | 40.27120000000001 | RDKit |
