Back to Search
Molecule
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
Identifiers
CAS Registry Number
158474-72-7
SMILES
CCCCCC1C(=O)CCC1CC(=O)OCCC
InChI Key
IPDFPNNPBMREIF-UHFFFAOYSA-N
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
Names and Synonyms
- Propyl 3-Oxo-2-Pentylcyclopentaneacetate Synonym
- Cyclopentaneacetic acid, 3-oxo-2-pentyl-, propyl ester Synonym
- Propyl 3-oxo-2-pentylcyclopentaneacetate Synonym
- Propyl 2-(3-oxo-2-pentylcyclopentyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.37 g/mol | CAS Common Chemistry |
| 254.36999999999992 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 |
| 43.37 Ų | RDKit | |
| LogP | 3.5053000000000027 | RDKit |
| 3.5053 | RDKit | |
| Molar Refractivity | 71.23000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 254.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 254.37 g/mol. Edit any field — others recompute live.
