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2,4-Hexadiene
CAS: 592-46-1 | C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-46-1
Molecular Formula:
C6H10
Molecular Mass:
82.15 g/mol
Names and Synonyms:
2,4-Hexadiene
2,4-Hexadiene
Bipropenyl
Dipropenyl
1,4-Dimethylbutadiene
NSC 74169
Identifiers:
SMILES:
CC=CC=CC
InChI:
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3
Key Properties
Boiling Point
80 °C
CAS Common Chemistry
Melting Point
-79 °C
CAS Common Chemistry
Density
0.73 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 | 82.15 g/mol | CAS Common Chemistry |
| 82.146 g/mol | RDKit | |
| 82.07825032 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.72656 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | C(C=CC)=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APPOKADJQUIAHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79 °C | CAS Common Chemistry |
| Name | 2,4-Hexadiene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1386000000000003 | RDKit |
| Molar Refractivity | 29.627999999999986 | RDKit |
