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Molecule
Allyl Cyclohexanepropionate
CAS: 2705-87-5 · C12H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2705-87-5
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
2705-87-5
SMILES
C=CCOC(=O)CCC1CCCCC1
InChI Key
TWXUTZNBHUWMKJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
Names and Synonyms
- Allyl Cyclohexanepropionate Common Name
- Cyclohexanepropanoic acid, 2-propen-1-yl ester Synonym
- Cyclohexanepropionic acid, allyl ester Synonym
- Cyclohexanepropanoic acid, 2-propenyl ester Synonym
- Allyl cyclohexanepropionate Synonym
- Ananolide Synonym
- 2-Propenyl 3-cyclohexylpropanoate Synonym
- Allyl 3-cyclohexylpropionate Synonym
- 2-Propenyl cyclohexanepropionate Synonym
- Allyl cyclohexylpropionate Synonym
- Allyl cyclohexanepropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999994 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 |
| 3.0761 | RDKit | |
| Molar Refractivity | 56.965000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 196.14632988 g/mol | RDKit |
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
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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 = 196.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
