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Molecule
1-Octadecanethiol
CAS: 2885-00-9 · C18H38S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2885-00-9
- Molecular Formula
- C18H38S
- Molecular Mass
- 286.57 g/mol
Identifiers
CAS Registry Number
2885-00-9
SMILES
CCCCCCCCCCCCCCCCCCS
InChI Key
QJAOYSPHSNGHNC-UHFFFAOYSA-N
InChI
InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
Names and Synonyms
- 1-Octadecanethiol Systematic Name
- 1-Octadecanethiol Synonym
- Octadecyl mercaptan Synonym
- Stearyl mercaptan Synonym
- n-Octadecyl mercaptan Synonym
- Octadecanethiol Synonym
- 1-Mercaptooctadecane Synonym
- 1-Octadecyl mercaptan Synonym
- Octadecylthiol Synonym
- n-Octadecanethiol Synonym
- NSC 5545 Synonym
- n-Octadecyl thiolate Synonym
- 1-Octadecylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.57 g/mol | CAS Common Chemistry |
| 286.56899999999985 g/mol | RDKit | |
| 286.569 g/mol | RDKit | |
| 286.562 g/mol | chempirical lib | |
| Boiling Point | 360 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJAOYSPHSNGHNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 1-Octadecanethiol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.177700000000008 | RDKit |
| 7.1777 | RDKit | |
| 7.87 | chempirical lib | |
| Molar Refractivity | 93.39900000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 286.269422216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 286.57 g/mol. Edit any field — others recompute live.
