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(Methylthio)Methyl Butanoate
CAS: 74758-93-3 | C6H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74758-93-3
Molecular Formula:
C6H12O2S
Molecular Mass:
148.23 g/mol
Names and Synonyms:
(Methylthio)Methyl Butanoate
Methylthiomethyl butyrate
Butanoic acid, (methylthio)methyl ester
(Methylthio)methyl butanoate
(Methylsulfanyl)methyl butanoate
Identifiers:
SMILES:
CCCC(=O)OCSC
InChI:
InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 148.22699999999998 g/mol | RDKit | |
| 148.055800624 g/mol | RDKit | |
| Canonical SMILES | O=C(OCSC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGAUNUCMBMQPFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Methylthio)methyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6502000000000001 | RDKit |
| Molar Refractivity | 39.382000000000005 | RDKit |
