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2-Acetyl-5-Methylthiophene
CAS: 13679-74-8 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13679-74-8
Molecular Formula:
C7H8OS
Molecular Mass:
140.21 g/mol
Names and Synonyms:
2-Acetyl-5-Methylthiophene
Ethanone, 1-(5-methyl-2-thienyl)-
Ketone, methyl 5-methyl-2-thienyl
1-(5-Methyl-2-thienyl)ethanone
Methyl 5-methyl-2-thienyl ketone
2-Acetyl-5-methylthiophene
2-Methyl-5-acetylthiophene
5-Methyl-2-thienyl methyl ketone
1-(5-Methylthiophen-2-yl)ethanone
1-(5-Methylthiophen-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C)s1
InChI:
InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Key Properties
Boiling Point
232.5 °C
CAS Common Chemistry
Melting Point
27.5 °C
CAS Common Chemistry
Density
1.12 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 | 140.21 g/mol | CAS Common Chemistry |
| 140.20699999999997 g/mol | RDKit | |
| 140.029585876 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.12 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 232.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC(=CC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOSDTJYMDAEEAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27.5 °C | CAS Common Chemistry |
| Name | 2-Acetyl-5-methylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.2591200000000002 | RDKit |
| Molar Refractivity | 39.06050000000001 | RDKit |
