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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 Weight:
140.20699999999997 g/mol
Names and Synonyms:
1-(2-Thienyl)-1-Propanone
NSC 76041
1-(Thiophen-2-yl)propan-1-one
2-Propanoylthiophene
2-Propionylthiophene
Ethyl 2-thienyl ketone
1-(2-Thienyl)-1-propanone
1-Propanone, 1-(2-thienyl)-
Identifiers:
SMILES:
CCC(=O)c1cccs1
InChI:
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.21 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 128-129 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1SC=CC1)CC None | Legacy Database |
| cas-density | 1.1390 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MFPZQZZWAMAHOY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(2-Thienyl)-1-propanone None | Legacy Database |
| LogP | 2.3408000000000007 | RDKit |
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.940500000000014 | RDKit |
