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Molecule
2-Ethyl-1-Hexanethiol
CAS: 7341-17-5 · C8H18S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7341-17-5
- Molecular Formula
- C8H18S
- Molecular Mass
- 146.30 g/mol
Identifiers
CAS Registry Number
7341-17-5
SMILES
CCCCC(CC)CS
InChI Key
UCJMHYXRQZYNNL-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Names and Synonyms
- 2-Ethyl-1-Hexanethiol Synonym
- 1-Hexanethiol, 2-ethyl- Synonym
- 2-Ethyl-1-hexanethiol Synonym
- 2-Ethylhexylmercaptan Synonym
- 2-Ethylhexanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.30 g/mol | CAS Common Chemistry |
| 146.299 g/mol | RDKit | |
| 146.292 g/mol | chempirical lib | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8467 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | SCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCJMHYXRQZYNNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-1-hexanethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1326000000000023 | RDKit |
| 3.1326 | RDKit | |
| Molar Refractivity | 47.15900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.112921576 g/mol | RDKit |
| Boiling Point | 80 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 146.30 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S.
