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Molecule
4-Tert-Amylcyclohexanone
CAS: 16587-71-6 · C11H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16587-71-6
- Molecular Formula
- C11H20O
- Molecular Mass
- 168.28 g/mol
Identifiers
CAS Registry Number
16587-71-6
SMILES
CCC(C)(C)C1CCC(=O)CC1
InChI Key
DCSKAMGZSIRJAQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
Names and Synonyms
- 4-Tert-Amylcyclohexanone Systematic Name
- Cyclohexanone, 4-(1,1-dimethylpropyl)- Synonym
- Cyclohexanone, 4-tert-pentyl- Synonym
- 4-(1,1-Dimethylpropyl)cyclohexanone Synonym
- 4-tert-Amylcyclohexanone Synonym
- 4-tert-Pentylcyclohexanone Synonym
- Orivone Synonym
- NSC 21167 Synonym
- 4-(tert-Pentyl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.28 g/mol | CAS Common Chemistry |
| 168.27999999999994 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9245 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCC(CC1)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCSKAMGZSIRJAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 4-tert-Amylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.1819000000000015 | RDKit |
| 3.1819 | RDKit | |
| Molar Refractivity | 51.037000000000035 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 |
| Boiling Point | 110-113 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O.
