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Molecule
3-Mercapto-2-Methylpentanal
CAS: 227456-28-2 · C6H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 227456-28-2
- Molecular Formula
- C6H12OS
- Molecular Mass
- 132.23 g/mol
Identifiers
CAS Registry Number
227456-28-2
SMILES
CCC(S)C(C)C=O
InChI Key
FSAGSGCELJTQFN-UHFFFAOYSA-N
InChI
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
Names and Synonyms
- 3-Mercapto-2-Methylpentanal Systematic Name
- Pentanal, 3-mercapto-2-methyl- Synonym
- 3-Mercapto-2-methylpentanal Synonym
- 2-Methyl-3-sulfanylpentanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.23 g/mol | CAS Common Chemistry |
| 132.22799999999998 g/mol | RDKit | |
| 132.228 g/mol | RDKit | |
| 132.221 g/mol | chempirical lib | |
| Canonical SMILES | O=CC(C)C(S)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSAGSGCELJTQFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercapto-2-methylpentanal | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5298 | RDKit |
| Molar Refractivity | 38.293000000000006 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
