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Molecule
Cyclohexylacetone
CAS: 103-78-6 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-78-6
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
103-78-6
SMILES
CC(=O)CC1CCCCC1
InChI Key
UHBZEAPZATVYKV-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3
Names and Synonyms
- Cyclohexylacetone Synonym
- 2-Propanone, 1-cyclohexyl- Synonym
- 2-Propanone, cyclohexyl- Synonym
- 1-Cyclohexyl-2-propanone Synonym
- Cyclohexylacetone Synonym
- Acetonylcyclohexane Synonym
- Cyclohexyl-2-propanone Synonym
- NSC 15332 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.935 g/cm3 @ 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 |
| 2.5458 | RDKit | |
| Molar Refractivity | 41.87300000000001 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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Quick conversion
MW = 140.23 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
