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Propane-1,2,3-Tricarboxylic Acid
CAS: 99-14-9 | C6H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-14-9
- Molecular Formula
- C6H8O6
- Molecular Mass
- 176.12 g/mol
Identifiers
CAS Registry Number
99-14-9
SMILES
O=C(O)CC(CC(=O)O)C(=O)O
InChI Key
KQTIIICEAUMSDG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Propane-1,2,3-Tricarboxylic Acid Systematic Name
- Tricarballylic acid Synonym
- Carballylic acid Synonym
- β-Carboxyglutaric acid Synonym
- 1,2,3-Tricarboxypropane Synonym
- 3-Carboxyglutaric acid Synonym
- NSC 2347 Synonym
- AI-942/42301799 Synonym
- Rikacid TCR 100 Synonym
- 1,2,3-Propanetricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.12 g/mol | CAS Common Chemistry |
| 176.124 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propane-1,2,3-tricarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | 1,2,3-Propanetricarboxylic acid | CAS Common Chemistry |
| Propane-1,2,3-tricarboxylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.89999999999999 Ų | RDKit |
| 111.9 Ų | RDKit | |
| LogP | -0.3634000000000002 | RDKit |
| -0.3634 | RDKit | |
| Molar Refractivity | 35.63139999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 176.032087976 g/mol | RDKit |
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
Related
Related molecules
Other compounds with formula C6H8O6.
