Back to Search
Molecule
3,3,5,5-Tetramethylcyclohexanone
CAS: 14376-79-5 · C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14376-79-5
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
14376-79-5
SMILES
CC1(C)CC(=O)CC(C)(C)C1
InChI Key
OQJMHUOCLRCSED-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3
Names and Synonyms
- 3,3,5,5-Tetramethylcyclohexanone Systematic Name
- Cyclohexanone, 3,3,5,5-tetramethyl- Synonym
- 3,3,5,5-Tetramethylcyclohexanone Synonym
- NSC 91511 Synonym
- 3,3,5,5-Tetramethylcyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8914 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CC(C)(C)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQJMHUOCLRCSED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,5,5-Tetramethylcyclohexanone | 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 | 196-197 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 154.25 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
