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Molecule
3-(Methylthio)Hexyl Acetate
CAS: 51755-85-2 · C9H18O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51755-85-2
- Molecular Formula
- C9H18O2S
- Molecular Mass
- 190.31 g/mol
Identifiers
CAS Registry Number
51755-85-2
SMILES
CCCC(CCOC(C)=O)SC
InChI Key
VIQXICKUKPVFRK-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
Names and Synonyms
- 3-(Methylthio)Hexyl Acetate Systematic Name
- 1-Hexanol, 3-(methylthio)-, 1-acetate Synonym
- 1-Hexanol, 3-(methylthio)-, acetate Synonym
- 3-(Methylthio)hexyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.31 g/mol | CAS Common Chemistry |
| 190.308 g/mol | RDKit | |
| 190.301 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC(SC)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIQXICKUKPVFRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)hexyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4713000000000003 | RDKit |
| 2.4713 | RDKit | |
| Molar Refractivity | 53.46100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 190.102750816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 190.31 g/mol. Edit any field — others recompute live.
