Back to Search
Molecule
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
Identifiers
CAS Registry Number
3031-68-3
SMILES
OCC#CC#CCO
InChI Key
JXMQYKBAZRDVTC-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
Names and Synonyms
- 2,4-Hexadiyne-1,6-Diol Synonym
- 2,4-Hexadiyne-1,6-diol Synonym
- 2,4-Hexadiynediol Synonym
- Diacetylene glycol Synonym
- 1,6-Dihydroxy-2,4-hexadiyne Synonym
- NSC 11686 Synonym
- Carbow 2257 Synonym
- Carbon rainbow 2257 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999998 g/mol | RDKit | |
| 110.112 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 |
| -1.0222 | RDKit | |
| Molar Refractivity | 29.72359999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 110.036779432 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
Convert
Quick conversion
MW = 110.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2.
