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Γ-Oxo-2-Thiophenebutanoic Acid
CAS: 4653-08-1 | C8H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4653-08-1
Molecular Formula:
C8H8O3S
Molecular Mass:
184.22 g/mol
Names and Synonyms:
Γ-Oxo-2-Thiophenebutanoic Acid
2-Thiophenebutanoic acid, γ-oxo-
2-Thiophenebutyric acid, γ-oxo-
γ-Oxo-2-thiophenebutanoic acid
3-(2-Thenoyl)propionic acid
β-(2-Thenoyl)propionic acid
4-Oxo-4-(2-thienyl)butyric acid
β-(α-Thenoyl)propionic acid
3-(2-Thienoyl)propionic acid
NSC 31635
NSC 9624
4-Oxo-4-(thiophen-2-yl)butyric acid
3-(Thiophene-2-carbonyl)propionic acid
4-Oxo-4-(thiophen-2-yl)butanoic acid
4-Oxo-4-(thien-2-yl)butanoic acid
3-(Thien-2-oyl)propanoic acid
4-(2-Thienyl)-4-oxobutanoic acid
Identifiers:
SMILES:
O=C(O)CCC(=O)c1cccs1
InChI:
InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
Key Properties
Melting Point
119-120 °C
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 | 184.22 g/mol | CAS Common Chemistry |
| 184.216 g/mol | RDKit | |
| 184.019415116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ULJMYWHLMLRYSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | γ-Oxo-2-thiophenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.7956 | RDKit |
| Molar Refractivity | 45.51930000000002 | RDKit |
