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3-Mercaptopropionic Acid
CAS: 107-96-0 | C3H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-96-0
Molecular Formula:
C3H6O2S
Molecular Mass:
106.15 g/mol
Names and Synonyms:
3-Mercaptopropionic Acid
Propanoic acid, 3-mercapto-
Propionic acid, 3-mercapto-
Propionic acid, β-mercapto-
3-Mercaptopropanoic acid
3-Mercaptopropionic acid
β-Mercaptopropionic acid
β-Thiopropionic acid
3-Thiopropionic acid
Mercaptopropionic acid
3-Thiopropanoic acid
β-Mercaptopropanoic acid
MPA
Thiohydracrylic acid
2-Mercaptoethanecarboxylic acid
NSC 437
NSC 45157
BMPA (thiol)
BMPA
3-Sulfanylpropanoic acid
Identifiers:
SMILES:
O=C(O)CCS
InChI:
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Key Properties
Boiling Point
111 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
16.8 °C
CAS Common Chemistry
Density
1.22 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 | 106.15 g/mol | CAS Common Chemistry |
| 106.146 g/mol | RDKit | |
| 106.008850432 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.218 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Mercaptopropionic_acid | CAS Common Chemistry |
| Boiling Point | 111 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=DKIDEFUBRARXTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.8 °C | CAS Common Chemistry |
| Name | 3-Mercaptopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.3909000000000001 | RDKit |
| Molar Refractivity | 26.105799999999995 | RDKit |
