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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
Names and Synonyms:
4-Hydroxycyclohexanone
Cyclohexanone, 4-hydroxy-
4-Hydroxycyclohexanone
p-Hydroxycyclohexanone
4-Hydroxycyclohexan-1-one
Identifiers:
SMILES:
O=C1CCC(O)CC1
InChI:
InChI=1S/C6H10O2/c7-5-1-2-6(8)4-3-5/h5,7H,1-4H2
Key Properties
Boiling Point
83-85 °C
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 | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.06807956 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 | RDKit |
