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Molecule
3-Mercaptohexyl Hexanoate
CAS: 136954-22-8 · C12H24O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136954-22-8
- Molecular Formula
- C12H24O2S
- Molecular Mass
- 232.39 g/mol
Identifiers
CAS Registry Number
136954-22-8
SMILES
CCCCCC(=O)OCCC(S)CCC
InChI Key
KVXKOWZLYWBURN-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
Names and Synonyms
- 3-Mercaptohexyl Hexanoate Systematic Name
- Hexanoic acid, 3-mercaptohexyl ester Synonym
- 3-Mercaptohexyl hexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.39 g/mol | CAS Common Chemistry |
| 232.38899999999995 g/mol | RDKit | |
| 232.389 g/mol | RDKit | |
| 232.382 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC(S)CCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVXKOWZLYWBURN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercaptohexyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.5985000000000023 | RDKit |
| 3.5985 | RDKit | |
| Molar Refractivity | 67.40000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 232.149701008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 232.39 g/mol. Edit any field — others recompute live.
