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Molecule
1-Undecanethiol
CAS: 5332-52-5 · C11H24S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5332-52-5
- Molecular Formula
- C11H24S
- Molecular Mass
- 188.38 g/mol
Identifiers
CAS Registry Number
5332-52-5
SMILES
CCCCCCCCCCCS
InChI Key
CCIDWXHLGNEQSL-UHFFFAOYSA-N
InChI
InChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
Names and Synonyms
- 1-Undecanethiol Synonym
- 1-Undecanethiol Synonym
- Undecyl mercaptan Synonym
- 1-Mercaptoundecane Synonym
- NSC 4031 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.38 g/mol | CAS Common Chemistry |
| 188.373 g/mol | chempirical lib | |
| 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 |
| 4.447 | RDKit | |
| Molar Refractivity | 61.080000000000055 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 188.159871768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 188.38 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
