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1,5-Hexadiene-3,4-Diol
CAS: 1069-23-4 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1069-23-4
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
1,5-Hexadiene-3,4-Diol
1,5-Hexadiene-3,4-diol
3,4-Dihydroxy-1,5-hexadiene
Divinylglycol
NSC 60695
1,2-Divinylethylene glycol
Identifiers:
SMILES:
C=CC(O)C(O)C=C
InChI:
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2
Key Properties
Boiling Point
138-144 °C
CAS Common Chemistry
Melting Point
106 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999998 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.006 g/cm3 @ Temp: 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 |
| Molar Refractivity | 32.40759999999999 | RDKit |
