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3-Sulfanylhexyl Acetate
CAS: 136954-20-6 | C8H16O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136954-20-6
Molecular Formula:
C8H16O2S
Molecular Mass:
176.28 g/mol
Names and Synonyms:
3-Sulfanylhexyl Acetate
1-Hexanol, 3-mercapto-, 1-acetate
3-Sulfanylhexyl acetate
3-Mercaptohexyl acetate
3-Mercaptohex-1-yl acetate
Identifiers:
SMILES:
CCCC(S)CCOC(C)=O
InChI:
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
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 | 176.28 g/mol | CAS Common Chemistry |
| 176.28099999999998 g/mol | RDKit | |
| 176.087100752 g/mol | RDKit | |
| 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 | RDKit |
