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Molecule
4-Tert-Butylcyclohexanone
CAS: 98-53-3 · C10H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-53-3
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
98-53-3
SMILES
CC(C)(C)C1CCC(=O)CC1
InChI Key
YKFKEYKJGVSEIX-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
Names and Synonyms
- 4-Tert-Butylcyclohexanone Systematic Name
- Cyclohexanone, 4-(1,1-dimethylethyl)- Synonym
- Cyclohexanone, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)cyclohexanone Synonym
- C 64 Synonym
- γ-tert-Butylcyclohexanone Synonym
- 4-tert-Butylcyclohexanone Synonym
- p-tert-Butylcyclohexanone Synonym
- NSC 73717 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.25299999999996 g/mol | RDKit | |
| 154.253 g/mol | RDKit | |
| 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 |
| 2.7918 | RDKit | |
| Molar Refractivity | 46.42000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
| Boiling Point | 106-108 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 154.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
