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2-Pentyl-2-Cyclopenten-1-One
CAS: 25564-22-1 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25564-22-1
Molecular Formula:
C10H16O
Molecular Mass:
152.24 g/mol
Names and Synonyms:
2-Pentyl-2-Cyclopenten-1-One
2-Cyclopenten-1-one, 2-pentyl-
2-Cyclopenten-1-one, 2-amyl-
2-Pentyl-2-cyclopenten-1-one
2-Pentyl-2-cyclopentenone
2-Pentyl-1-cyclopenten-3-one
3-Oxo-2-pentyl-1-cyclopentene
2-(1-Pentyl)-2-cyclopenten-1-one
Identifiers:
SMILES:
CCCCCC1=CCCC1=O
InChI:
InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3
Key Properties
Boiling Point
108 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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 | 152.24 g/mol | CAS Common Chemistry |
| 152.237 g/mol | RDKit | |
| 152.120115132 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.921 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CCC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILHZVKAXFCDFMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pentyl-2-cyclopenten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8560000000000008 | RDKit |
| Molar Refractivity | 46.46600000000002 | RDKit |
