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Allyl Cyclohexanepropionate
CAS: 2705-87-5 | C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2705-87-5
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
Allyl Cyclohexanepropionate
Cyclohexanepropanoic acid, 2-propen-1-yl ester
Cyclohexanepropionic acid, allyl ester
Cyclohexanepropanoic acid, 2-propenyl ester
Allyl cyclohexanepropionate
Ananolide
2-Propenyl 3-cyclohexylpropanoate
Allyl 3-cyclohexylpropionate
2-Propenyl cyclohexanepropionate
Allyl cyclohexylpropionate
Allyl cyclohexanepropanoate
Identifiers:
SMILES:
C=CCOC(=O)CCC1CCCCC1
InChI:
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
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 | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999994 g/mol | RDKit | |
| 196.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=C)CCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TWXUTZNBHUWMKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl cyclohexanepropionate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.076100000000002 | RDKit |
| Molar Refractivity | 56.965000000000046 | RDKit |
