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Molecule
2,5-Dimethyl-1,5-Hexadiene
CAS: 627-58-7 · C8H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-58-7
- Molecular Formula
- C8H14
- Molecular Mass
- 110.20 g/mol
Identifiers
CAS Registry Number
627-58-7
SMILES
C=C(C)CCC(=C)C
InChI Key
DSAYAFZWRDYBQY-UHFFFAOYSA-N
InChI
InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
Names and Synonyms
- 2,5-Dimethyl-1,5-Hexadiene Synonym
- 1,5-Hexadiene, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-1,5-hexadiene Synonym
- Dimethallyl Synonym
- Bimethallyl Synonym
- NSC 10813 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 | 0.74 g/cm³ | CAS Common Chemistry |
| 0.7423 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 114.3 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)CCC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSAYAFZWRDYBQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75.6 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1,5-hexadiene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | 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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MW = 110.20 g/mol; density = 0.740 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14.
