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1,3-Cyclopentanedicarboxylic Acid
CAS: 4056-78-4 | C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4056-78-4
Molecular Formula:
C7H10O4
Molecular Mass:
158.15 g/mol
Names and Synonyms:
1,3-Cyclopentanedicarboxylic Acid
1,3-Cyclopentanedicarboxylic acid
Norcamphoric acid
Identifiers:
SMILES:
O=C(O)C1CCC(C(=O)O)C1
InChI:
InChI=1S/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)
Key Properties
Melting Point
121.5 °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 | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LNGJOYPCXLOTKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5 °C | CAS Common Chemistry |
| Name | 1,3-Cyclopentanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.5718999999999999 | RDKit |
| Molar Refractivity | 36.102599999999995 | RDKit |
