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1-Dodecanethiol
CAS: 112-55-0 | C12H26S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-55-0
Molecular Formula:
C12H26S
Molecular Mass:
202.41 g/mol
Names and Synonyms:
1-Dodecanethiol
1-Dodecanethiol
Dodecyl mercaptan
Lauryl mercaptan
n-Lauryl mercaptan
n-Dodecanethiol
n-Dodecyl mercaptan
1-Mercaptododecane
1-Dodecyl mercaptan
n-Dodecylthiol
NSC 814
1-Dodecylthiol
Thiokalcol 20
NDM
n-Dodecyl thiolate
Identifiers:
SMILES:
CCCCCCCCCCCCS
InChI:
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
Key Properties
Boiling Point
142-145 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-7 °C
CAS Common Chemistry
Density
0.85 g/cm³
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 | 202.41 g/mol | CAS Common Chemistry |
| 202.40699999999998 g/mol | RDKit | |
| 202.175521832 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8450 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142-145 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNAHIZMDSQCWRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7 °C | CAS Common Chemistry |
| Name | 1-Dodecanethiol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.837100000000006 | RDKit |
| Molar Refractivity | 65.69700000000005 | RDKit |
