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Molecule
3-(Methylthio)Hexanal
CAS: 38433-74-8 · C7H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38433-74-8
- Molecular Formula
- C7H14OS
- Molecular Mass
- 146.26 g/mol
Identifiers
CAS Registry Number
38433-74-8
SMILES
CCCC(CC=O)SC
InChI Key
VIVJHDGDCOQORO-UHFFFAOYSA-N
InChI
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
Names and Synonyms
- 3-(Methylthio)Hexanal Synonym
- Hexanal, 3-(methylthio)- Synonym
- 3-(Methylthio)hexanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.26 g/mol | CAS Common Chemistry |
| 146.255 g/mol | RDKit | |
| 146.248 g/mol | chempirical lib | |
| Canonical SMILES | O=CCC(SC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIVJHDGDCOQORO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)hexanal | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 146.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14OS.
