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Molecule
4-Mercapto-4-Methyl-2-Pentanone
CAS: 19872-52-7 · C6H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19872-52-7
- Molecular Formula
- C6H12OS
- Molecular Mass
- 132.23 g/mol
Identifiers
CAS Registry Number
19872-52-7
SMILES
CC(=O)CC(C)(C)S
InChI Key
QRNZMFDCKKEPSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Names and Synonyms
- 4-Mercapto-4-Methyl-2-Pentanone Systematic Name
- 2-Pentanone, 4-mercapto-4-methyl- Synonym
- 4-Mercapto-4-methyl-2-pentanone Synonym
- 4-Methyl-4-mercapto-2-pentanone Synonym
- 2-Mercapto-2-methylpentan-4-one Synonym
- 4-Methyl-4-sulfanylpentan-2-one Synonym
- 4MMP Synonym
- 4-Sulfanyl-4-methylpentan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.23 g/mol | CAS Common Chemistry |
| 132.228 g/mol | RDKit | |
| 132.221 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Mercapto-4-methyl-2-pentanone | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.060886004 g/mol | RDKit |
| Boiling Point | 55 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 132.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12OS.
