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4-(Methylthio)-4-Methyl-2-Pentanone
CAS: 23550-40-5 | C7H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23550-40-5
Molecular Formula:
C7H14OS
Molecular Weight:
146.25499999999997 g/mol
Names and Synonyms:
4-(Methylthio)-4-Methyl-2-Pentanone
4-(Methylthio)-4-methyl-2-pentanone
4-Methylmercapto-4-methylpentan-2-one
4-Methyl-4-(methylthio)-2-pentanone
2-Pentanone, 4-methyl-4-(methylthio)-
Identifiers:
SMILES:
CSC(C)(C)CC(C)=O
InChI:
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.26 g/mol | Legacy Database |
| cas-boiling-point | 84 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(SC)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DHANVOSHQILVNQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-(Methylthio)-4-methyl-2-pentanone None | Legacy Database |
| LogP | 2.1071 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.25499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.076536068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.89200000000002 | RDKit |
