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Molecule
4-Pentylcyclohexanone
CAS: 61203-83-6 · C11H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61203-83-6
- Molecular Formula
- C11H20O
- Molecular Mass
- 168.28 g/mol
Identifiers
CAS Registry Number
61203-83-6
SMILES
CCCCCC1CCC(=O)CC1
InChI Key
UKLNPJDLSPMJMQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3
Names and Synonyms
- 4-Pentylcyclohexanone Systematic Name
- Cyclohexanone, 4-pentyl- Synonym
- 4-Pentylcyclohexanone Synonym
- 4-n-Pentylcyclohexanone Synonym
- 4-Amylcyclohexanone Synonym
- 4-n-Amylcyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.28 g/mol | CAS Common Chemistry |
| 168.27999999999997 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 |
| 3.326 | RDKit | |
| Molar Refractivity | 51.107000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 168.15141526 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
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MW = 168.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O.
