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Molecule
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
Identifiers
CAS Registry Number
6205-14-7
SMILES
O=C(O)CC(O)(C(=O)O)C(O)C(=O)O
InChI Key
ZMJBYMUCKBYSCP-UHFFFAOYSA-N
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)
Names and Synonyms
- Hydroxycitric Acid Synonym
- Pentaric acid, 3-C-carboxy-2-deoxy- Synonym
- 1,2,3-Propanetricarboxylic acid, 1,2-dihydroxy- Synonym
- 3-C-Carboxy-2-deoxypentaric acid Synonym
- Hydroxycitric acid Synonym
- Regulator Synonym
- 1,2-Dihydroxypropane-1,2,3-tricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.12 g/mol | CAS Common Chemistry |
| 208.122 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 |
| 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 |
| 152.36 Ų | RDKit | |
| LogP | -2.2777000000000007 | RDKit |
| -2.2777 | RDKit | |
| Molar Refractivity | 38.481 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 208.02191721600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 208.12 g/mol. Edit any field — others recompute live.
