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3-Mercaptoisobutyric Acid
CAS: 26473-47-2 | C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26473-47-2
Molecular Formula:
C4H8O2S
Molecular Weight:
120.17299999999997 g/mol
Names and Synonyms:
3-Mercaptoisobutyric Acid
Propanoic acid, 3-mercapto-2-methyl-
Propionic acid, 3-mercapto-2-methyl-
Isobutyric acid, β-mercapto-
3-Mercapto-2-methylpropanoic acid
3-Mercapto-2-methylpropionic acid
3-Mercaptoisobutyric acid
Identifiers:
SMILES:
CC(CS)C(=O)O
InChI:
InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.17299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.024500496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6369 | RDKit |
| cas-canonical-smile | O=C(O)C(C)CS None | Legacy Database |
| molecular_mass | 120.17 g/mol | Legacy Database |
| cas-boiling-point | 120-122 °C @ Press: 12 Torr None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=MHRDCHHESNJQIS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Mercaptoisobutyric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.65279999999999 | RDKit |
