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Methional
CAS: 3268-49-3 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3268-49-3
Molecular Formula:
C4H8OS
Molecular Weight:
104.17399999999999 g/mol
Names and Synonyms:
Methional
3-Methylthiopropan-1-one
3-Methylsulfanylpropanal
3-(Methylmercapto)propanal
3-Methylthiopropanaldehyde
3-Methylthio-1-propanal
3-Methylsulfanylpropionaldehyde
NSC 15874
β-(Methylthio)propionic aldehyde
3-(Methylmercapto)propionaldehyde
β-(Methylmercapto)propionaldehyde
3-(Methylthio)propionaldehyde
β-(Methylthio)propionaldehyde
Methional
3-(Methylthio)propanal
Propionaldehyde, 3-(methylthio)-
Propanal, 3-(methylthio)-
Identifiers:
SMILES:
CSCCC=O
InChI:
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.17 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methional None | Legacy Database |
| cas-boiling-point | 165 °C None | Legacy Database |
| cas-canonical-smile | O=CCCSC None | Legacy Database |
| cas-density | 1.03 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CLUWOWRTHNNBBU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -75 °C None | Legacy Database |
| cas-name | Methional None | Legacy Database |
| wikipedia-name | Methional None | Legacy Database |
| LogP | 0.9383999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.17399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.062999999999988 | RDKit |
