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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 Weight:
132.22799999999998 g/mol
Names and Synonyms:
3-Mercapto-2-Methylpentanal
2-Methyl-3-sulfanylpentanal
3-Mercapto-2-methylpentanal
Pentanal, 3-mercapto-2-methyl-
Identifiers:
SMILES:
CCC(S)C(C)C=O
InChI:
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.22799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.060886004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5298 | RDKit |
| molecular_mass | 132.23 g/mol | Legacy Database |
| cas-canonical-smile | O=CC(C)C(S)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FSAGSGCELJTQFN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Mercapto-2-methylpentanal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.293000000000006 | RDKit |
