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Molecule
11-Mercaptoundecanoic Acid
CAS: 71310-21-9 · C11H22O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71310-21-9
- Molecular Formula
- C11H22O2S
- Molecular Mass
- 218.36 g/mol
Identifiers
CAS Registry Number
71310-21-9
SMILES
O=C(O)CCCCCCCCCCS
InChI Key
GWOLZNVIRIHJHB-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
Names and Synonyms
- 11-Mercaptoundecanoic Acid Synonym
- Undecanoic acid, 11-mercapto- Synonym
- 11-Mercaptoundecanoic acid Synonym
- ω-Mercaptoundecanoic acid Synonym
- 11-Thioundecanoic acid Synonym
- 11-Mercaptoundecylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.36 g/mol | CAS Common Chemistry |
| 218.36199999999997 g/mol | RDKit | |
| 218.362 g/mol | RDKit | |
| 218.355 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCCCCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GWOLZNVIRIHJHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 11-Mercaptoundecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.5117000000000034 | RDKit |
| 3.5117 | RDKit | |
| Molar Refractivity | 63.041800000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 218.134050944 g/mol | RDKit |
| Boiling Point | 159 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 218.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2S.
