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Molecule
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
Identifiers
CAS Registry Number
2611-00-9
SMILES
O=C(OCC1CC=CCC1)C1CC=CCC1
InChI Key
FJPFRSQDAFMEKD-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Cyclohexene-1-Carboxylic Acid, 3-Cyclohexen-1-Ylmethyl Ester Synonym
- 3-Cyclohexene-1-carboxylic acid, 3-cyclohexen-1-ylmethyl ester Synonym
- 3-Cyclohexenylmethyl 3-cyclohexenecarboxylate Synonym
- Diene 221 Synonym
- 3-Cyclohexen-1-ylmethyl 3-cyclohexenecarboxylate Synonym
- 1,2,5,6-Tetrahydrobenzyl 1,2,5,6-tetrahydrobenzoate Synonym
- NSC 49615 Synonym
- 3-Cyclohexenylmethyl 3′-cyclohexene-1-carboxylate Synonym
- 3-Cyclohexenylmethyl 3-cyclohexene-1-carboxylate Synonym
- 3-Cyclohexene-1-carboxylic acid 3-cyclohexenylmethyl ester Synonym
- (Cyclohex-3-en-1-yl)methyl cyclohex-3-ene-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999995 g/mol | RDKit | |
| 220.312 g/mol | RDKit | |
| 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 |
| 3.2422 | RDKit | |
| Molar Refractivity | 63.921000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 220.14632988 g/mol | RDKit |
| Boiling Point | 152-153 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 220.31 g/mol. Edit any field — others recompute live.
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