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Trans-1,2-Cyclopentanedicarboxylic Acid
CAS: 1461-97-8 | C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1461-97-8
Molecular Formula:
C7H10O4
Molecular Mass:
158.15 g/mol
Names and Synonyms:
Trans-1,2-Cyclopentanedicarboxylic Acid
1,2-Cyclopentanedicarboxylic acid, (1R,2R)-rel-
trans-1,2-Cyclopentanedioic acid
1,2-Cyclopentanedicarboxylic acid, trans-
rel-(1R,2R)-1,2-Cyclopentanedicarboxylic acid
trans-1,2-Cyclopentanedicarboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1CCC[C@@H]1C(=O)O
InChI:
InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/s2
Key Properties
Boiling Point
46-49 °C @ Press: 110 Torr
CAS Common Chemistry
Melting Point
160-161 °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 |
| 158.15300000000002 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Boiling Point | 46-49 °C @ Press: 110 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCCC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASJCSAKCMTWGAH-LXDRQGDMNA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | trans-1,2-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 | 0.5719000000000003 | RDKit |
| Molar Refractivity | 36.102599999999995 | RDKit |
