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Molecule
1-Tetradecanethiol
CAS: 2079-95-0 · C14H30S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2079-95-0
- Molecular Formula
- C14H30S
- Molecular Mass
- 230.46 g/mol
Identifiers
CAS Registry Number
2079-95-0
SMILES
CCCCCCCCCCCCCCS
InChI Key
GEKDEMKPCKTKEC-UHFFFAOYSA-N
InChI
InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
Names and Synonyms
- 1-Tetradecanethiol Synonym
- 1-Tetradecanethiol Synonym
- Tetradecyl mercaptan Synonym
- 1-Mercaptotetradecane Synonym
- Myristyl mercaptan Synonym
- n-Tetradecylmercaptan Synonym
- NSC 57865 Synonym
- n-Tetradecyl thiolate Synonym
- 1-Tetradecylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.46 g/mol | CAS Common Chemistry |
| 230.46099999999996 g/mol | RDKit | |
| 230.461 g/mol | RDKit | |
| 230.454 g/mol | chempirical lib | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8484 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 176-180 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEKDEMKPCKTKEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C @ Solvent: Dichloromethane | CAS Common Chemistry |
| Name | 1-Tetradecanethiol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.617300000000006 | RDKit |
| 5.6173 | RDKit | |
| Molar Refractivity | 74.93100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.20682195999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 230.46 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
