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3-Cyclopentene-1-Carboxylic Acid, Ethyl Ester
CAS: 21622-01-5 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21622-01-5
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
3-Cyclopentene-1-Carboxylic Acid, Ethyl Ester
3-Cyclopentene-1-carboxylic acid, ethyl ester
Ethyl cyclopent-3-enecarboxylate
Ethyl 3-cyclopentene-1-carboxylate
Identifiers:
SMILES:
CCOC(=O)C1CC=CC1
InChI:
InChI=1S/C8H12O2/c1-2-10-8(9)7-5-3-4-6-7/h3-4,7H,2,5-6H2,1H3
Key Properties
Boiling Point
89-93 °C @ Press: 40 Torr
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.18199999999996 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Boiling Point | 89-93 °C @ Press: 40 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-2-10-8(9)7-5-3-4-6-7/h3-4,7H,2,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTLAIKSGNQPPLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyclopentene-1-carboxylic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5157 | RDKit |
| Molar Refractivity | 38.497 | RDKit |
