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4-Pentylcyclohexanone
CAS: 61203-83-6 | C11H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61203-83-6
Molecular Formula:
C11H20O
Molecular Mass:
168.28 g/mol
Names and Synonyms:
4-Pentylcyclohexanone
Cyclohexanone, 4-pentyl-
4-Pentylcyclohexanone
4-n-Pentylcyclohexanone
4-Amylcyclohexanone
4-n-Amylcyclohexanone
Identifiers:
SMILES:
CCCCCC1CCC(=O)CC1
InChI:
InChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3
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 | 168.28 g/mol | CAS Common Chemistry |
| 168.27999999999997 g/mol | RDKit | |
| 168.15141526 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKLNPJDLSPMJMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.3260000000000023 | RDKit |
| Molar Refractivity | 51.107000000000035 | RDKit |
