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Molecule
[1,1′-Bicyclohexyl]-4,4′-Diol
CAS: 20601-38-1 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20601-38-1
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
20601-38-1
SMILES
OC1CCC(C2CCC(O)CC2)CC1
InChI Key
MZXNOAWIRQFYDB-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-14H,1-8H2
Names and Synonyms
- [1,1′-Bicyclohexyl]-4,4′-Diol Synonym
- [1,1′-Bicyclohexyl]-4,4′-diol Synonym
- [Bicyclohexyl]-4,4′-diol Synonym
- 4,4′-Dihydroxybicyclohexyl Synonym
- 4,4′-Bicyclohexanediol Synonym
- 4,4′-Dihydroxydicyclohexane Synonym
- Bis(4-hydroxycyclohexyl) Synonym
- [1,1′-Bi(cyclohexane)]-4,4′-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999993 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Canonical SMILES | OC1CCC(CC1)C2CCC(O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-14H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MZXNOAWIRQFYDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-207 °C | CAS Common Chemistry |
| Name | [1,1′-Bicyclohexyl]-4,4′-diol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.0886 | RDKit |
| Molar Refractivity | 55.92960000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.161979944 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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MW = 198.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
