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Molecule
3,3,5-Trimethylcyclohexanone
CAS: 873-94-9 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873-94-9
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
873-94-9
SMILES
CC1CC(=O)CC(C)(C)C1
InChI Key
POSWICCRDBKBMH-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
Names and Synonyms
- 3,3,5-Trimethylcyclohexanone Systematic Name
- Cyclohexanone, 3,3,5-trimethyl- Synonym
- 3,3,5-Trimethylcyclohexanone Synonym
- Dihydroisophorone Synonym
- 3,3,5-Trimethyl-1-cyclohexanone Synonym
- (±)-3,3,5-Trimethylcyclohexanone Synonym
- (±)-Dihydroisophorone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.22599999999997 g/mol | RDKit | |
| 140.226 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9223 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(C)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POSWICCRDBKBMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 3,3,5-Trimethylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.401700000000001 | RDKit |
| 2.4017 | RDKit | |
| Molar Refractivity | 41.80300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 140.120115132 g/mol | RDKit |
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
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MW = 140.23 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
