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Cyclohexylacetone
CAS: 103-78-6 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-78-6
Molecular Formula:
C9H16O
Molecular Mass:
140.23 g/mol
Names and Synonyms:
Cyclohexylacetone
2-Propanone, 1-cyclohexyl-
2-Propanone, cyclohexyl-
1-Cyclohexyl-2-propanone
Cyclohexylacetone
Acetonylcyclohexane
Cyclohexyl-2-propanone
NSC 15332
Identifiers:
SMILES:
CC(=O)CC1CCCCC1
InChI:
InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3
Key Properties
Boiling Point
198-200 °C
CAS Common Chemistry
Melting Point
116 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| 140.120115132 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.935 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexylacetone | CAS Common Chemistry |
| Boiling Point | 198-200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHBZEAPZATVYKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 1-Cyclohexyl-2-propanone | CAS Common Chemistry |
| Cyclohexylacetone | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5458000000000007 | RDKit |
| Molar Refractivity | 41.87300000000001 | RDKit |
