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1-(2-Thienyl)-1-Propanone
CAS: 13679-75-9 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13679-75-9
Molecular Formula:
C7H8OS
Molecular Mass:
140.21 g/mol
Names and Synonyms:
1-(2-Thienyl)-1-Propanone
1-Propanone, 1-(2-thienyl)-
1-(2-Thienyl)-1-propanone
Ethyl 2-thienyl ketone
2-Propionylthiophene
2-Propanoylthiophene
1-(Thiophen-2-yl)propan-1-one
NSC 76041
Identifiers:
SMILES:
CCC(=O)c1cccs1
InChI:
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
Key Properties
Boiling Point
128-129 °C @ Press: 25 Torr
CAS Common Chemistry
Density
1.14 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 | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1390 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 128-129 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFPZQZZWAMAHOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Thienyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3408000000000007 | RDKit |
| Molar Refractivity | 38.940500000000014 | RDKit |
