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2,4-Hexadiyne-1,6-Diol
CAS: 3031-68-3 | C6H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3031-68-3
Molecular Formula:
C6H6O2
Molecular Mass:
110.11 g/mol
Names and Synonyms:
2,4-Hexadiyne-1,6-Diol
2,4-Hexadiyne-1,6-diol
2,4-Hexadiynediol
Diacetylene glycol
1,6-Dihydroxy-2,4-hexadiyne
NSC 11686
Carbow 2257
Carbon rainbow 2257
Identifiers:
SMILES:
OCC#CC#CCO
InChI:
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
Key Properties
Melting Point
112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999998 g/mol | RDKit | |
| 110.036779432 g/mol | RDKit | |
| Canonical SMILES | OCC#CC#CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JXMQYKBAZRDVTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 2,4-Hexadiyne-1,6-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 | -1.0222000000000002 | RDKit |
| Molar Refractivity | 29.72359999999999 | RDKit |
