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Molecule
1,4-Cyclohexanedicarboxylic Acid
CAS: 619-81-8 · C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 619-81-8
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
619-81-8
SMILES
O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
InChI Key
PXGZQGDTEZPERC-OLQVQODUNA-N
InChI
InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
Names and Synonyms
- 1,4-Cyclohexanedicarboxylic Acid Synonym
- 1,4-Cyclohexanedicarboxylic acid, cis- Synonym
- cis-1,4-Cyclohexanedicarboxylic acid Synonym
- cis-Hexahydroterephthalic acid Synonym
- 1,4-cis-Cyclohexanedicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Cyclohexanedicarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=PXGZQGDTEZPERC-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | cis-1,4-Cyclohexanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.9619999999999997 | RDKit |
| 0.962 | RDKit | |
| Molar Refractivity | 40.71960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 172.073558864 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
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MW = 172.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
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