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Molecule
Trans,Trans-2,4-Hexadiene
CAS: 5194-51-4 · C6H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5194-51-4
- Molecular Formula
- C6H10
- Molecular Mass
- 82.15 g/mol
Identifiers
CAS Registry Number
5194-51-4
SMILES
C/C=C/C=C/C
InChI Key
APPOKADJQUIAHP-GGWOSOGESA-N
InChI
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
Names and Synonyms
- Trans,Trans-2,4-Hexadiene Systematic Name
- 2,4-Hexadiene, (2E,4E)- Synonym
- 2,4-Hexadiene, (E,E)- Synonym
- (2E,4E)-2,4-Hexadiene Synonym
- trans,trans-2,4-Hexadiene Synonym
- (2E,4E)-Hexadiene Synonym
- (E,E)-2,4-Hexadiene Synonym
- trans,trans-1,4-Dimethyl-1,3-butadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.15 g/mol | CAS Common Chemistry |
| 82.146 g/mol | RDKit | |
| Boiling Point | 82.2 °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/b5-3+,6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=APPOKADJQUIAHP-GGWOSOGESA-N | CAS Common Chemistry |
| Melting Point | -44.9 °C | CAS Common Chemistry |
| Name | trans,trans-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 |
| 2.1386 | RDKit | |
| Molar Refractivity | 29.627999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 82.07825032 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 = 82.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10.
