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4-Mercapto-4-Methyl-2-Pentanone
CAS: 19872-52-7 | C6H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19872-52-7
Molecular Formula:
C6H12OS
Molecular Weight:
132.228 g/mol
Names and Synonyms:
4-Mercapto-4-Methyl-2-Pentanone
4-Sulfanyl-4-methylpentan-2-one
4MMP
4-Methyl-4-sulfanylpentan-2-one
2-Mercapto-2-methylpentan-4-one
4-Methyl-4-mercapto-2-pentanone
4-Mercapto-4-methyl-2-pentanone
2-Pentanone, 4-mercapto-4-methyl-
Identifiers:
SMILES:
CC(=O)CC(C)(C)S
InChI:
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 132.228 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.060886004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6739 | RDKit |
| molecular_mass | 132.23 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Mercapto-4-methyl-2-pentanone None | Legacy Database |
| cas-boiling-point | 55 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(S)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QRNZMFDCKKEPSX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Mercapto-4-methyl-2-pentanone None | Legacy Database |
| wikipedia-name | 4-Mercapto-4-methyl-2-pentanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.36300000000001 | RDKit |
