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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
Names and Synonyms:
1,4-Cyclohexanedicarboxylic Acid
1,4-Cyclohexanedicarboxylic acid, cis-
cis-1,4-Cyclohexanedicarboxylic acid
cis-Hexahydroterephthalic acid
1,4-cis-Cyclohexanedicarboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
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+
Key Properties
Melting Point
168-170 °C
CAS Common Chemistry
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 | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| 172.073558864 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 |
| 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 |
| Molar Refractivity | 40.71960000000001 | RDKit |
