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Molecule
2,5-Hexanediol
CAS: 2935-44-6 · C6H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2935-44-6
- Molecular Formula
- C6H14O2
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
2935-44-6
SMILES
CC(O)CCC(C)O
InChI Key
OHMBHFSEKCCCBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 2,5-Hexanediol Synonym
- 2,5-Hexanediol Synonym
- Diisopropanol Synonym
- 2,5-Dihydroxyhexane Synonym
- NSC 3699 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17599999999999 g/mol | RDKit | |
| 118.176 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.97 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHMBHFSEKCCCBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | 2,5-Hexanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.5282 | RDKit |
| Molar Refractivity | 32.59559999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 118.18 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
