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2-Acetyl-3-Methylthiophene
CAS: 13679-72-6 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13679-72-6
Molecular Formula:
C7H8OS
Molecular Weight:
140.20699999999997 g/mol
Names and Synonyms:
2-Acetyl-3-Methylthiophene
1-(3-Methylthiophen-2-yl)ethan-1-one
1-(3-Methylthiophen-2-yl)ethanone
1-(3-Methylthien-2-yl)ethanone
NSC 170616
3-Methyl-2-thienyl methyl ketone
3-Methyl-2-acetylthiophene
2-Acetyl-3-methylthiophene
1-(3-Methyl-2-thienyl)ethanone
Ketone, methyl 3-methyl-2-thienyl
Ethanone, 1-(3-methyl-2-thienyl)-
Identifiers:
SMILES:
CC(=O)c1sccc1C
InChI:
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.20699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2591200000000002 | RDKit |
| molecular_mass | 140.21 g/mol | Legacy Database |
| cas-boiling-point | 98-99 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1SC=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YBJDKNXEWQSGEL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Acetyl-3-methylthiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.06050000000001 | RDKit |
