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Molecule
4-Hydroxycyclohexanone
CAS: 13482-22-9 · C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13482-22-9
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
13482-22-9
SMILES
O=C1CCC(O)CC1
InChI Key
BXBJZYXQHHPVGO-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c7-5-1-2-6(8)4-3-5/h5,7H,1-4H2
Names and Synonyms
- 4-Hydroxycyclohexanone Synonym
- Cyclohexanone, 4-hydroxy- Synonym
- 4-Hydroxycyclohexanone Synonym
- p-Hydroxycyclohexanone Synonym
- 4-Hydroxycyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Boiling Point | 83-85 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c7-5-1-2-6(8)4-3-5/h5,7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BXBJZYXQHHPVGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxycyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.4904 | RDKit |
| Molar Refractivity | 29.481799999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 114.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
