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Molecule
1,2,3,4,5,6-Cyclohexanehexacarboxylic Acid
CAS: 2216-84-4 · C12H12O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2216-84-4
- Molecular Formula
- C12H12O12
- Molecular Mass
- 348.22 g/mol
Identifiers
CAS Registry Number
2216-84-4
SMILES
O=C(O)C1C(C(=O)O)C(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)O
InChI Key
DTGRIEIJTWNZQF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
Names and Synonyms
- 1,2,3,4,5,6-Cyclohexanehexacarboxylic Acid Systematic Name
- 1,2,3,4,5,6-Cyclohexanehexacarboxylic acid Synonym
- Hexahydromellitic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 222-224 °C | CAS Common Chemistry |
| Molecular Mass | 348.22 g/mol | CAS Common Chemistry |
| 348.2160000000001 g/mol | RDKit | |
| 348.216 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C(C(=O)O)C(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=DTGRIEIJTWNZQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4,5,6-Cyclohexanehexacarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 223.79999999999995 Ų | RDKit |
| 223.8 Ų | RDKit | |
| LogP | -1.7951999999999986 | RDKit |
| -1.7952 | RDKit | |
| Molar Refractivity | 66.7548 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 348.0328758239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 348.22 g/mol. Edit any field — others recompute live.
