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4-Tert-Butylcyclohexanone
CAS: 98-53-3 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-53-3
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
4-Tert-Butylcyclohexanone
Cyclohexanone, 4-(1,1-dimethylethyl)-
Cyclohexanone, 4-tert-butyl-
4-(1,1-Dimethylethyl)cyclohexanone
C 64
γ-tert-Butylcyclohexanone
4-tert-Butylcyclohexanone
p-tert-Butylcyclohexanone
NSC 73717
Identifiers:
SMILES:
CC(C)(C)C1CCC(=O)CC1
InChI:
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
106-108 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
49-50 °C
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 | 154.25 g/mol | CAS Common Chemistry |
| 154.25299999999996 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Boiling Point | 106-108 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKFKEYKJGVSEIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 4-tert-Butylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.791800000000001 | RDKit |
| Molar Refractivity | 46.42000000000002 | RDKit |
