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3-(Methylthio)Butanal
CAS: 16630-52-7 | C5H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16630-52-7
Molecular Formula:
C5H10OS
Molecular Weight:
118.201 g/mol
Names and Synonyms:
3-(Methylthio)Butanal
3-Methylsulfanylbutanal
3-Methylsulfanylbutyraldehyde
3-(Methylthio)butyraldehyde
β-(Methylthio)butyraldehyde
3-(Methylthio)butanal
Butyraldehyde, 3-(methylthio)-
Butanal, 3-(methylthio)-
Identifiers:
SMILES:
CSC(C)CC=O
InChI:
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.20 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 40 °C @ Press: 2.5 Torr None | Legacy Database |
| cas-canonical-smile | O=CCC(SC)C None | Legacy Database |
| cas-density | 0.997 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NCBDFIPMWRKPDU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Methylthio)butanal None | Legacy Database |
| LogP | 1.3269 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.201 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 33.657999999999994 | RDKit |
