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Molecule
3-Sulfanylhexyl Butyrate
CAS: 136954-21-7 · C10H20O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136954-21-7
- Molecular Formula
- C10H20O2S
- Molecular Mass
- 204.34 g/mol
Identifiers
CAS Registry Number
136954-21-7
SMILES
CCCC(=O)OCCC(S)CCC
InChI Key
TZNJKOLXWHXDAF-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
Names and Synonyms
- 3-Sulfanylhexyl Butyrate Systematic Name
- Butanoic acid, 3-mercaptohexyl ester Synonym
- 3-Sulfanylhexyl butyrate Synonym
- 3-Mercaptohexyl butyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.34 g/mol | CAS Common Chemistry |
| 204.33499999999998 g/mol | RDKit | |
| 204.335 g/mol | RDKit | |
| 204.328 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC(S)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZNJKOLXWHXDAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Sulfanylhexyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8183000000000007 | RDKit |
| 2.8183 | RDKit | |
| Molar Refractivity | 58.16600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 204.11840088 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 = 204.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2S.
