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(±)-Lipoic Acid
CAS: 62-46-4 | C8H14O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62-46-4
Molecular Formula:
C8H14O2S2
Names and Synonyms:
(±)-Lipoic Acid
1,2-Dithiolane-3-pentanoic acid
1,2-Dithiolane-3-valeric acid, (±)-
1,2-Dithiolane-3-pentanoic acid, (±)-
dl-Thioctic acid
DL-α-Lipoic acid
DL-6-Thioctic acid
DL-6,8-Thioctic acid
(±)-Thioctic acid
(±)-α-Lipoic acid
DL-Thioctic acid
(RS)-Lipoic acid
(RS)-α-Lipoic acid
5-(1,2-Dithiolan-3-yl)pentanoic acid
5-(1,2-Dithiolan-3-yl)valeric acid
Protogen A
Pyruvate oxidation factor
Thioctacid
Thioctic acid
6,8-Thioctic acid
Tioctidasi
Tioctidasi acetate replacing factor
1,2-Dithiolane-3-valeric acid
6-Thioctic acid
α-Liponic acid
Tioctacid
Biletan
Thioctsan
Liposan
Lipothion
(±)-Lipoic acid
NSC 628502
dl-Lipoic acid
NSC 90788
Alipure
Espa-lipon
Thiotacid
dl-α-Lipoic acid
α-lipon 300
α-(±)-Lipoic acid
DL-Lipoic acid
Byodinoral-R
Octolipen
Oktolipen
Identifiers:
SMILES:
O=C(O)CCCCC1CCSS1
InChI:
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
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 | 206.332 g/mol | RDKit |
| Exact | 206.043521688 g/mol | RDKit |
| Heavy | 12 count | RDKit |
| Physical Properties | 206.33 g/mol | Legacy Database |
| 160-165 °C | Legacy Database | |
| O=C(O)CCCCC1SSCC1 | Legacy Database | |
| InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) | Legacy Database | |
| InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N | Legacy Database | |
| 60-61 °C | Legacy Database | |
| (±)-Lipoic acid | Legacy Database | |
| 2.7851000000000017 | RDKit | |
| Hydrogen | 3 count | RDKit |
| 1 count | RDKit | |
| Rotatable | 5 count | RDKit |
| Aromatic | 0 count | RDKit |
| Topological | 37.3 Ų | RDKit |
| Molar | 54.55780000000003 | RDKit |
