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Molecule
1,3,5-Cyclohexanetriol
CAS: 2041-15-8 · C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2041-15-8
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
2041-15-8
SMILES
OC1CC(O)CC(O)C1
InChI Key
FSDSKERRNURGGO-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c7-4-1-5(8)3-6(9)2-4/h4-9H,1-3H2
Names and Synonyms
- 1,3,5-Cyclohexanetriol Synonym
- 1,3,5-Cyclohexanetriol Synonym
- Phloroglucitol Synonym
- NSC 25143 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.15899999999996 g/mol | RDKit | |
| 132.159 g/mol | RDKit | |
| Canonical SMILES | OC1CC(O)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c7-4-1-5(8)3-6(9)2-4/h4-9H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FSDSKERRNURGGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | 1,3,5-Cyclohexanetriol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -0.7470000000000001 | RDKit |
| -0.747 | RDKit | |
| Molar Refractivity | 31.871399999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.078644244 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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
