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3-Cyclopentene-1-Carboxylic Acid
CAS: 7686-77-3 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7686-77-3
Molecular Formula:
C6H8O2
Molecular Weight:
112.128 g/mol
Names and Synonyms:
3-Cyclopentene-1-Carboxylic Acid
3-Cyclopentene-1-carboxylic acid
4-Carboxycyclopentene
3-Cyclopentenecarboxylic acid
Cyclopent-1-ene-4-carboxylic acid
3-Cyclopentenylcarboxylic acid
Cyclopent-3-ene-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1CC=CC1
InChI:
InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-boiling-point | 67 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=XVSYDLITVYBCBD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Cyclopentene-1-carboxylic acid None | Legacy Database |
| LogP | 1.0372000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.128 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.49979999999999 | RDKit |
