Back to Search
Lipoic Acid
CAS: 1077-28-7 | C8H14O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1077-28-7
Molecular Formula:
C8H14O2S2
Molecular Mass:
206.33 g/mol
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)
Key Properties
Boiling Point
160-165 °C
CAS Common Chemistry
Melting Point
60-61 °C
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 | 206.33 g/mol | CAS Common Chemistry |
| 206.332 g/mol | RDKit | |
| 206.043521688 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lipoic_acid | CAS Common Chemistry |
| Boiling Point | 160-165 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC1SSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | (±)-Lipoic acid | CAS Common Chemistry |
| Lipoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.7851000000000017 | RDKit |
| Molar Refractivity | 54.55780000000003 | RDKit |
