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3,3,5-Trimethylcyclohexanone
CAS: 873-94-9 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-94-9
Molecular Formula:
C9H16O
Molecular Weight:
140.22599999999997 g/mol
Names and Synonyms:
3,3,5-Trimethylcyclohexanone
(±)-Dihydroisophorone
(±)-3,3,5-Trimethylcyclohexanone
3,3,5-Trimethyl-1-cyclohexanone
Dihydroisophorone
3,3,5-Trimethylcyclohexanone
Cyclohexanone, 3,3,5-trimethyl-
Identifiers:
SMILES:
CC1CC(=O)CC(C)(C)C1
InChI:
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.23 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 189 °C None | Legacy Database |
| cas-canonical-smile | O=C1CC(C)CC(C)(C)C1 None | Legacy Database |
| cas-density | 0.9223 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=POSWICCRDBKBMH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 180 °C None | Legacy Database |
| cas-name | 3,3,5-Trimethylcyclohexanone None | Legacy Database |
| LogP | 2.401700000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.22599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.80300000000001 | RDKit |
