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Molecule
Cyclohexanone
CAS: 108-94-1 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-94-1
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
108-94-1
SMILES
O=C1CCCCC1
InChI Key
JHIVVAPYMSGYDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Names and Synonyms
- Cyclohexanone Synonym
- Cyclohexanone Synonym
- Anone Synonym
- Hexanon Synonym
- Hytrol O Synonym
- Nadone Synonym
- Pimelic ketone Synonym
- Pimelin ketone Synonym
- Sextone Synonym
- Anon Synonym
- NSC 5711 Synonym
- C 0489 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.14500000000001 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9478 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexanone | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | Cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.5196 | RDKit |
| Molar Refractivity | 28.091999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
| Boiling Point | 1.4 °C @ 1.0 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
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MW = 98.15 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
