Back to Search
Molecule
1,4-Cyclohexanedicarboxylic Acid
CAS: 1076-97-7 · C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1076-97-7
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
1076-97-7
SMILES
O=C(O)C1CCC(C(=O)O)CC1
InChI Key
PXGZQGDTEZPERC-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
Names and Synonyms
- 1,4-Cyclohexanedicarboxylic Acid Synonym
- 1,4-Cyclohexanedicarboxylic acid Synonym
- 1,4-Benzenedicarboxylic acid, hexahydro- Synonym
- Hexahydroterephthalic acid Synonym
- 1,4-Dicarboxycyclohexane Synonym
- 1,4-CHDA-HP Synonym
- Rikacid CHDA 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 | |
| Canonical SMILES | O=C(O)C1CCC(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PXGZQGDTEZPERC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 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
Convert
Quick conversion
MW = 172.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O4.
Hexanoic acid, 2,4-dioxo-, ethyl ester
CAS 13246-52-1
1,2-Cyclohexanedicarboxylic acid
CAS 1687-30-5
1,2-Cyclohexanedicarboxylic acid, (1R,2R)-rel-
CAS 2305-32-0
2-Butene-1,4-diol, 1,4-diacetate, (2Z)-
CAS 25260-60-0
2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-
CAS 32233-40-2
1,3-Cyclohexanedicarboxylic Acid
CAS 3971-31-1
