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3-Acetyl-2,5-Dimethylthiophene
CAS: 2530-10-1 | C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2530-10-1
Molecular Formula:
C8H10OS
Molecular Mass:
154.23 g/mol
Names and Synonyms:
3-Acetyl-2,5-Dimethylthiophene
Ethanone, 1-(2,5-dimethyl-3-thienyl)-
Ketone, 2,5-dimethyl-3-thienyl methyl
1-(2,5-Dimethyl-3-thienyl)ethanone
3-Acetyl-2,5-dimethylthiophene
2,5-Dimethyl-3-acetylthiophene
1-(2,5-Dimethylthiophen-3-yl)ethanone
1-(2,5-Dimethylthiophen-3-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(C)sc1C
InChI:
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
Key Properties
Boiling Point
126 °C @ Press: 28 Torr
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 | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.04523594 g/mol | RDKit | |
| Boiling Point | 126 °C @ Press: 28 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=C(SC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUSJAEJRDNPYKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Acetyl-2,5-dimethylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.567540000000001 | RDKit |
| Molar Refractivity | 43.79750000000002 | RDKit |
