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4-Propylcyclohexanone
CAS: 40649-36-3 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40649-36-3
Molecular Formula:
C9H16O
Molecular Mass:
140.23 g/mol
Names and Synonyms:
4-Propylcyclohexanone
Cyclohexanone, 4-propyl-
4-Propylcyclohexanone
4-n-Propylcyclohexanone
4-Propyl-1-cyclohexanone
Identifiers:
SMILES:
CCCC1CCC(=O)CC1
InChI:
InChI=1S/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3
Key Properties
Boiling Point
212 °C @ Press: 740 Torr
CAS Common Chemistry
Density
0.90 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 | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| 140.120115132 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9049 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 212 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQEDLIZOPMNZMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Propylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5458000000000007 | RDKit |
| Molar Refractivity | 41.87300000000001 | RDKit |
