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Molecule
3-Hexyne-2,5-Diol
CAS: 3031-66-1 · C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3031-66-1
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
3031-66-1
SMILES
CC(O)C#CC(C)O
InChI Key
KDOWHHULNTXTNS-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
Names and Synonyms
- 3-Hexyne-2,5-Diol Synonym
- 3-Hexyne-2,5-diol Synonym
- NSC 409184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999998 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0205 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(C#CC(O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDOWHHULNTXTNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 3-Hexyne-2,5-diol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.24860000000000004 | RDKit |
| -0.2486 | RDKit | |
| Molar Refractivity | 31.137599999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
| Boiling Point | 122 °C @ 15 Torr | CAS Common Chemistry |
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 = 114.14 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
