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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
Names and Synonyms:
1-Octadecanethiol
1-Octadecanethiol
Octadecyl mercaptan
Stearyl mercaptan
n-Octadecyl mercaptan
Octadecanethiol
1-Mercaptooctadecane
1-Octadecyl mercaptan
Octadecylthiol
n-Octadecanethiol
NSC 5545
n-Octadecyl thiolate
1-Octadecylthiol
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCS
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
Key Properties
Boiling Point
360 °C
CAS Common Chemistry
Melting Point
30 °C
CAS Common Chemistry
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 | 286.57 g/mol | CAS Common Chemistry |
| 286.56899999999985 g/mol | RDKit | |
| 286.269422216 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 93.39900000000007 | RDKit |
