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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 Mass:
104.17 g/mol
Names and Synonyms:
Methional
Propanal, 3-(methylthio)-
Propionaldehyde, 3-(methylthio)-
3-(Methylthio)propanal
Methional
β-(Methylthio)propionaldehyde
3-(Methylthio)propionaldehyde
β-(Methylmercapto)propionaldehyde
3-(Methylmercapto)propionaldehyde
β-(Methylthio)propionic aldehyde
NSC 15874
3-Methylsulfanylpropionaldehyde
3-Methylthio-1-propanal
3-Methylthiopropanaldehyde
3-(Methylmercapto)propanal
3-Methylsulfanylpropanal
3-Methylthiopropan-1-one
Identifiers:
SMILES:
CSCCC=O
InChI:
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
Key Properties
Boiling Point
165 °C
CAS Common Chemistry
Melting Point
-75 °C
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.029585876 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.03 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methional | CAS Common Chemistry |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCCSC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLUWOWRTHNNBBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Methional | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9383999999999999 | RDKit |
| Molar Refractivity | 29.062999999999988 | RDKit |
