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Molecule
2,5-Dimethyl-2,4-Hexadiene
CAS: 764-13-6 · C8H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 764-13-6
- Molecular Formula
- C8H14
- Molecular Mass
- 110.20 g/mol
Identifiers
CAS Registry Number
764-13-6
SMILES
CC(C)=CC=C(C)C
InChI Key
DZPCYXCBXGQBRN-UHFFFAOYSA-N
InChI
InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3
Names and Synonyms
- 2,5-Dimethyl-2,4-Hexadiene Synonym
- 2,4-Hexadiene, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-2,4-hexadiene Synonym
- Biisobutenyl Synonym
- Biisocrotyl Synonym
- Diisocrotyl Synonym
- NSC 10812 Synonym
- 1,1,4,4-Tetramethylbuta-1,3-diene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.20 g/mol | CAS Common Chemistry |
| 110.19999999999999 g/mol | RDKit | |
| 110.2 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7646 g/cm3 @ 17.8 °C | CAS Common Chemistry | |
| Boiling Point | 134.5 °C | CAS Common Chemistry |
| Canonical SMILES | C(C=C(C)C)=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZPCYXCBXGQBRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-2,4-hexadiene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.918800000000002 | RDKit |
| 2.9188 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 38.862 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 110.109550448 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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Quick conversion
MW = 110.20 g/mol; density = 0.760 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14.
