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3-(Methylthio)Propyl Acetate
CAS: 16630-55-0 | C6H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16630-55-0
Molecular Formula:
C6H12O2S
Molecular Mass:
148.23 g/mol
Names and Synonyms:
3-(Methylthio)Propyl Acetate
1-Propanol, 3-(methylthio)-, 1-acetate
1-Propanol, 3-(methylthio)-, acetate
3-(Methylthio)propyl acetate
Acetic acid 3-(methylthio)propyl ester
3-Acetoxypropyl methyl sulfide
Methionyl acetate
Identifiers:
SMILES:
CSCCCOC(C)=O
InChI:
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
Key Properties
Boiling Point
96 °C @ Press: 14 Torr
CAS Common Chemistry
Density
1.04 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 | 148.23 g/mol | CAS Common Chemistry |
| 148.227 g/mol | RDKit | |
| 148.055800624 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.041 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 96 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCSC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPZQTNIAYMRVMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)propyl acetate | 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 | 1.3026 | RDKit |
| Molar Refractivity | 39.63200000000001 | RDKit |
