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Molecule
Dihydrolipoic Acid
CAS: 7516-48-5 · C8H16O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7516-48-5
- Molecular Formula
- C8H16O2S2
- Molecular Mass
- 208.35 g/mol
Identifiers
CAS Registry Number
7516-48-5
SMILES
O=C(O)CCCCC(S)CCS
InChI Key
IZFHEQBZOYJLPK-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
Names and Synonyms
- Dihydrolipoic Acid Common Name
- Octanoic acid, 6,8-dimercapto- Synonym
- 6,8-Dimercaptooctanoic acid Synonym
- Dihydrolipoic acid Synonym
- Dihydrothioctic acid Synonym
- 6,8-Dihydrothioctic acid Synonym
- α-Lipoic acid, dihydro- Synonym
- Reduced lipoic acid Synonym
- Reduced thioctic acid Synonym
- Thioctic acid, dihydro- Synonym
- 6,8-Dithiooctanoic acid Synonym
- DL-Dihydro-α-lipoic acid Synonym
- dl-Dihydrolipoic acid Synonym
- (±)-Dihydrolipoic acid Synonym
- (±)-Dihydro-α-lipoic acid Synonym
- γ-Lipoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.35 g/mol | CAS Common Chemistry |
| 208.348 g/mol | RDKit | |
| 208.334 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.132 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCCC(S)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | Dihydrolipoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.249700000000001 | RDKit |
| 2.2497 | RDKit | |
| Molar Refractivity | 57.347800000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 208.059171752 g/mol | RDKit |
| Boiling Point | 161.5 °C @ 0.7 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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Quick conversion
MW = 208.35 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
