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2-Tert-Butylcyclohexanone
CAS: 1728-46-7 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1728-46-7
Molecular Formula:
C10H18O
Molecular Weight:
154.253 g/mol
Names and Synonyms:
2-Tert-Butylcyclohexanone
Cyclohexanone, 2-(1,1-dimethylethyl)-
Cyclohexanone, 2-tert-butyl-
2-(1,1-Dimethylethyl)cyclohexanone
2-tert-Butylcyclohexanone
(±)-2-tert-Butylcyclohexanone
o-tert-Butylcyclohexanone
Verdone
2-(tert-Butyl)cyclohexan-1-one
2-tert-Butylcyclohexan-1-one
Identifiers:
SMILES:
CC(C)(C)C1CCCCC1=O
InChI:
InChI=1S/C10H18O/c1-10(2,3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 2.791800000000001 | RDKit |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| cas-boiling-point | 62.5 °C @ Press: 4 Torr | Legacy Database | |
| cas-canonical-smile | O=C1CCCCC1C(C)(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-10(2,3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=ZRYDPLOWJSFQAE-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-tert-Butylcyclohexanone | Legacy Database | |
| Molar | Molar Refractivity | 46.42000000000002 | RDKit |
