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Molecule
3-Sulfanylhexyl Acetate
CAS: 136954-20-6 · C8H16O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136954-20-6
- Molecular Formula
- C8H16O2S
- Molecular Mass
- 176.28 g/mol
Identifiers
CAS Registry Number
136954-20-6
SMILES
CCCC(S)CCOC(C)=O
InChI Key
JUCARGIKESIVLB-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
Names and Synonyms
- 3-Sulfanylhexyl Acetate Systematic Name
- 1-Hexanol, 3-mercapto-, 1-acetate Synonym
- 3-Sulfanylhexyl acetate Synonym
- 3-Mercaptohexyl acetate Synonym
- 3-Mercaptohex-1-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.28 g/mol | CAS Common Chemistry |
| 176.28099999999998 g/mol | RDKit | |
| 176.281 g/mol | RDKit | |
| 176.274 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC(S)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUCARGIKESIVLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Sulfanylhexyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0381 | RDKit |
| Molar Refractivity | 48.93200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 176.087100752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 176.28 g/mol. Edit any field — others recompute live.
