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Molecule
1,2,6-Hexanetriol
CAS: 106-69-4 · C6H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-69-4
- Molecular Formula
- C6H14O3
- Molecular Mass
- 134.17 g/mol
Identifiers
CAS Registry Number
106-69-4
SMILES
OCCCCC(O)CO
InChI Key
ZWVMLYRJXORSEP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
Names and Synonyms
- 1,2,6-Hexanetriol Synonym
- 1,2,6-Hexanetriol Synonym
- 1,2,6-Trihydroxyhexane Synonym
- (±)-1,2,6-Hexanetriol Synonym
- NSC 404957 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.17 g/mol | CAS Common Chemistry |
| 134.175 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.03 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,6-Hexanetriol | CAS Common Chemistry |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWVMLYRJXORSEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,6-Hexanetriol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -0.4977999999999999 | RDKit |
| -0.4978 | RDKit | |
| Molar Refractivity | 34.02939999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.094294308 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 = 134.17 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O3.
