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Molecule
Hexadecanethiol
CAS: 2917-26-2 · C16H34S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2917-26-2
- Molecular Formula
- C16H34S
- Molecular Mass
- 258.51 g/mol
Identifiers
CAS Registry Number
2917-26-2
SMILES
CCCCCCCCCCCCCCCCS
InChI Key
ORTRWBYBJVGVQC-UHFFFAOYSA-N
InChI
InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Names and Synonyms
- Hexadecanethiol Synonym
- 1-Hexadecanethiol Synonym
- Hexadecanethiol Synonym
- Cetyl mercaptan Synonym
- n-Hexadecyl mercaptan Synonym
- Hexadecyl mercaptan Synonym
- n-Hexadecanethiol Synonym
- n-Hexadecylthiol Synonym
- Hexadecylthiol Synonym
- 1-Mercaptohexadecane Synonym
- NSC 229611 Synonym
- NSC 57866 Synonym
- n-Hexadecyl thiolate Synonym
- 1-Hexadecylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.51 g/mol | CAS Common Chemistry |
| 258.5149999999999 g/mol | RDKit | |
| 258.515 g/mol | RDKit | |
| 258.508 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.84 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexadecanethiol | CAS Common Chemistry |
| Boiling Point | 334 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORTRWBYBJVGVQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | Hexadecanethiol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.397500000000007 | RDKit |
| 6.3975 | RDKit | |
| Molar Refractivity | 84.16500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 258.238122088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 258.51 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
