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4-Tert-Amylcyclohexanone
CAS: 16587-71-6 | C11H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16587-71-6
Molecular Formula:
C11H20O
Molecular Mass:
168.28 g/mol
Names and Synonyms:
4-Tert-Amylcyclohexanone
Cyclohexanone, 4-(1,1-dimethylpropyl)-
Cyclohexanone, 4-tert-pentyl-
4-(1,1-Dimethylpropyl)cyclohexanone
4-tert-Amylcyclohexanone
4-tert-Pentylcyclohexanone
Orivone
NSC 21167
4-(tert-Pentyl)cyclohexan-1-one
Identifiers:
SMILES:
CCC(C)(C)C1CCC(=O)CC1
InChI:
InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
Key Properties
Boiling Point
110-113 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
96 °C
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 | 168.28 g/mol | CAS Common Chemistry |
| 168.27999999999994 g/mol | RDKit | |
| 168.15141526 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9245 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110-113 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 51.037000000000035 | RDKit |
