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Propyl 3-Oxo-2-Pentylcyclopentaneacetate
CAS: 158474-72-7 | C15H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
158474-72-7
Molecular Formula:
C15H26O3
Molecular Mass:
254.37 g/mol
Names and Synonyms:
Propyl 3-Oxo-2-Pentylcyclopentaneacetate
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, propyl ester
Propyl 3-oxo-2-pentylcyclopentaneacetate
Propyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Identifiers:
SMILES:
CCCCCC1C(=O)CCC1CC(=O)OCCC
InChI:
InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3
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 | 254.37 g/mol | CAS Common Chemistry |
| 254.36999999999992 g/mol | RDKit | |
| 254.188194692 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC)CC1CCC(=O)C1CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPDFPNNPBMREIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl 3-oxo-2-pentylcyclopentaneacetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 3.5053000000000027 | RDKit |
| Molar Refractivity | 71.23000000000005 | RDKit |
