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Molecule
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 Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
7686-77-3
SMILES
O=C(O)C1CC=CC1
InChI Key
XVSYDLITVYBCBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8)
Names and Synonyms
- 3-Cyclopentene-1-Carboxylic Acid Synonym
- 3-Cyclopentene-1-carboxylic acid Synonym
- 4-Carboxycyclopentene Synonym
- 3-Cyclopentenecarboxylic acid Synonym
- Cyclopent-1-ene-4-carboxylic acid Synonym
- 3-Cyclopentenylcarboxylic acid Synonym
- Cyclopent-3-ene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.128 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XVSYDLITVYBCBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyclopentene-1-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0372000000000001 | RDKit |
| 1.0372 | RDKit | |
| 1.1 | chempirical lib | |
| Molar Refractivity | 29.49979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 67 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
