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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 Mass:
132.23 g/mol
Names and Synonyms:
4-Mercapto-4-Methyl-2-Pentanone
2-Pentanone, 4-mercapto-4-methyl-
4-Mercapto-4-methyl-2-pentanone
4-Methyl-4-mercapto-2-pentanone
2-Mercapto-2-methylpentan-4-one
4-Methyl-4-sulfanylpentan-2-one
4MMP
4-Sulfanyl-4-methylpentan-2-one
Identifiers:
SMILES:
CC(=O)CC(C)(C)S
InChI:
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Key Properties
Boiling Point
55 °C @ Press: 12 Torr
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 | 132.23 g/mol | CAS Common Chemistry |
| 132.228 g/mol | RDKit | |
| 132.060886004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Mercapto-4-methyl-2-pentanone | CAS Common Chemistry |
| Boiling Point | 55 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRNZMFDCKKEPSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Mercapto-4-methyl-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6739 | RDKit |
| Molar Refractivity | 38.36300000000001 | RDKit |
