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Molecule
1,5-Hexadiene-3,4-Diol
CAS: 1069-23-4 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1069-23-4
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
1069-23-4
SMILES
C=CC(O)C(O)C=C
InChI Key
KUQWZSZYIQGTHT-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2
Names and Synonyms
- 1,5-Hexadiene-3,4-Diol Systematic Name
- 1,5-Hexadiene-3,4-diol Synonym
- 3,4-Dihydroxy-1,5-hexadiene Synonym
- Divinylglycol Synonym
- NSC 60695 Synonym
- 1,2-Divinylethylene glycol 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 | 1.01 g/cm³ | CAS Common Chemistry |
| 1.006 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 138-144 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)C(O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KUQWZSZYIQGTHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 1,5-Hexadiene-3,4-diol | 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 | 0.08019999999999994 | RDKit |
| 0.0802 | RDKit | |
| Molar Refractivity | 32.40759999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 114.06807956 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 = 114.14 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
