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Molecule
4-(Methylthio)-4-Methyl-2-Pentanone
CAS: 23550-40-5 · C7H14OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23550-40-5
- Molecular Formula
- C7H14OS
- Molecular Mass
- 146.26 g/mol
Identifiers
CAS Registry Number
23550-40-5
SMILES
CSC(C)(C)CC(C)=O
InChI Key
DHANVOSHQILVNQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
Names and Synonyms
- 4-(Methylthio)-4-Methyl-2-Pentanone Systematic Name
- 2-Pentanone, 4-methyl-4-(methylthio)- Synonym
- 4-Methyl-4-(methylthio)-2-pentanone Synonym
- 4-Methylmercapto-4-methylpentan-2-one Synonym
- 4-(Methylthio)-4-methyl-2-pentanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.26 g/mol | CAS Common Chemistry |
| 146.25499999999997 g/mol | RDKit | |
| 146.255 g/mol | RDKit | |
| 146.248 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)CC(SC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHANVOSHQILVNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Methylthio)-4-methyl-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1071 | RDKit |
| Molar Refractivity | 42.89200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 146.076536068 g/mol | RDKit |
| Boiling Point | 84 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14OS.
