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Hydroxycitric Acid
CAS: 6205-14-7 | C6H8O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6205-14-7
Molecular Formula:
C6H8O8
Molecular Mass:
208.12 g/mol
Names and Synonyms:
Hydroxycitric Acid
Pentaric acid, 3-C-carboxy-2-deoxy-
1,2,3-Propanetricarboxylic acid, 1,2-dihydroxy-
3-C-Carboxy-2-deoxypentaric acid
Hydroxycitric acid
Regulator
1,2-Dihydroxypropane-1,2,3-tricarboxylic acid
Identifiers:
SMILES:
O=C(O)CC(O)(C(=O)O)C(O)C(=O)O
InChI:
InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)
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 | 208.12 g/mol | CAS Common Chemistry |
| 208.122 g/mol | RDKit | |
| 208.02191721600002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxycitric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMJBYMUCKBYSCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3-Propanetricarboxylic acid, 1,2-dihydroxy- | CAS Common Chemistry |
| Hydroxycitric acid | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 152.35999999999999 Ų | RDKit |
| LogP | -2.2777000000000007 | RDKit |
| Molar Refractivity | 38.481 | RDKit |
