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Methyl 3-Oxo-2-(2-Penten-1-Yl)Cyclopentaneacetate
CAS: 39924-52-2 | C13H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39924-52-2
Molecular Formula:
C13H20O3
Molecular Mass:
224.30 g/mol
Names and Synonyms:
Methyl 3-Oxo-2-(2-Penten-1-Yl)Cyclopentaneacetate
Cyclopentaneacetic acid, 3-oxo-2-(2-penten-1-yl)-, methyl ester
Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester
Methyl 3-oxo-2-(2-penten-1-yl)cyclopentaneacetate
Methyl 2-pentenyl-3-oxocyclopentaneacetate
Identifiers:
SMILES:
CCC=CCC1C(=O)CCC1CC(=O)OC
InChI:
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3
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 | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999995 g/mol | RDKit | |
| 224.1412445 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1CCC(=O)C1CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEWDNTWNSAZUDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-oxo-2-(2-penten-1-yl)cyclopentaneacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.501100000000001 | RDKit |
| Molar Refractivity | 61.902000000000044 | RDKit |
