Back to Search
1-Undecanethiol
CAS: 5332-52-5 | C11H24S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5332-52-5
Molecular Formula:
C11H24S
Molecular Mass:
188.38 g/mol
Names and Synonyms:
1-Undecanethiol
1-Undecanethiol
Undecyl mercaptan
1-Mercaptoundecane
NSC 4031
Identifiers:
SMILES:
CCCCCCCCCCCS
InChI:
InChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
Key Properties
Boiling Point
257.4 °C
CAS Common Chemistry
Melting Point
-3 °C
CAS Common Chemistry
Density
0.84 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 | 188.38 g/mol | CAS Common Chemistry |
| 188.159871768 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8432 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 257.4 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCIDWXHLGNEQSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | 1-Undecanethiol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.447000000000005 | RDKit |
| Molar Refractivity | 61.080000000000055 | RDKit |
