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2-Thiophenebutanoic Acid
CAS: 4653-11-6 | C8H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4653-11-6
Molecular Formula:
C8H10O2S
Molecular Mass:
170.23 g/mol
Names and Synonyms:
2-Thiophenebutanoic Acid
2-Thiophenebutanoic acid
2-Thiophenebutyric acid
4-(2-Thienyl)butyric acid
4-(2-Thienyl)butanoic acid
4-Thiophen-2-ylbutyric acid
4-(Thiophen-2-yl)butanoic acid
Identifiers:
SMILES:
O=C(O)CCCc1cccs1
InChI:
InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
Key Properties
Boiling Point
130-134 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
13.5-15 °C
CAS Common Chemistry
Density
1.18 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 | 170.23 g/mol | CAS Common Chemistry |
| 170.233 g/mol | RDKit | |
| 170.04015056 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.184 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 130-134 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VYTXLSQVYGNWLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5-15 °C | CAS Common Chemistry |
| Name | 2-Thiophenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.1554 | RDKit |
| Molar Refractivity | 44.89280000000002 | RDKit |
