Back to Search
Molecule
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
Identifiers
CAS Registry Number
3268-49-3
SMILES
CSCCC=O
InChI Key
CLUWOWRTHNNBBU-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
Names and Synonyms
- Methional Common Name
- Propanal, 3-(methylthio)- Synonym
- Propionaldehyde, 3-(methylthio)- Synonym
- 3-(Methylthio)propanal Synonym
- Methional Synonym
- β-(Methylthio)propionaldehyde Synonym
- 3-(Methylthio)propionaldehyde Synonym
- β-(Methylmercapto)propionaldehyde Synonym
- 3-(Methylmercapto)propionaldehyde Synonym
- β-(Methylthio)propionic aldehyde Synonym
- NSC 15874 Synonym
- 3-Methylsulfanylpropionaldehyde Synonym
- 3-Methylthio-1-propanal Synonym
- 3-Methylthiopropanaldehyde Synonym
- 3-(Methylmercapto)propanal Synonym
- 3-Methylsulfanylpropanal Synonym
- 3-Methylthiopropan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.174 g/mol | RDKit | |
| 104.167 g/mol | chempirical lib | |
| 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 |
| 0.9384 | RDKit | |
| Molar Refractivity | 29.062999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 104.17 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8OS.
