Back to Search
3-Cyclohexene-1-Carboxylic Acid, 3-Cyclohexen-1-Ylmethyl Ester
CAS: 2611-00-9 | C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2611-00-9
Molecular Formula:
C14H20O2
Molecular Mass:
220.31 g/mol
Names and Synonyms:
3-Cyclohexene-1-Carboxylic Acid, 3-Cyclohexen-1-Ylmethyl Ester
3-Cyclohexene-1-carboxylic acid, 3-cyclohexen-1-ylmethyl ester
3-Cyclohexenylmethyl 3-cyclohexenecarboxylate
Diene 221
3-Cyclohexen-1-ylmethyl 3-cyclohexenecarboxylate
1,2,5,6-Tetrahydrobenzyl 1,2,5,6-tetrahydrobenzoate
NSC 49615
3-Cyclohexenylmethyl 3′-cyclohexene-1-carboxylate
3-Cyclohexenylmethyl 3-cyclohexene-1-carboxylate
3-Cyclohexene-1-carboxylic acid 3-cyclohexenylmethyl ester
(Cyclohex-3-en-1-yl)methyl cyclohex-3-ene-1-carboxylate
Identifiers:
SMILES:
O=C(OCC1CC=CCC1)C1CC=CCC1
InChI:
InChI=1S/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2
Key Properties
Boiling Point
152-153 °C @ Press: 7 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 | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999995 g/mol | RDKit | |
| 220.14632988 g/mol | RDKit | |
| Boiling Point | 152-153 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1CC=CCC1)C2CC=CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FJPFRSQDAFMEKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyclohexene-1-carboxylic acid, 3-cyclohexen-1-ylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.242200000000002 | RDKit |
| Molar Refractivity | 63.921000000000035 | RDKit |
