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2,5-Dimethyl-1,5-Hexadiene
CAS: 627-58-7 | C8H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-58-7
Molecular Formula:
C8H14
Molecular Mass:
110.20 g/mol
Names and Synonyms:
2,5-Dimethyl-1,5-Hexadiene
1,5-Hexadiene, 2,5-dimethyl-
2,5-Dimethyl-1,5-hexadiene
Dimethallyl
Bimethallyl
NSC 10813
Identifiers:
SMILES:
C=C(C)CCC(=C)C
InChI:
InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
Key Properties
Boiling Point
114.3 °C
CAS Common Chemistry
Melting Point
-75.6 °C
CAS Common Chemistry
Density
0.74 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 | 110.20 g/mol | CAS Common Chemistry |
| 110.19999999999999 g/mol | RDKit | |
| 110.109550448 g/mol | RDKit | |
| Density | 0.74 g/cm³ | CAS Common Chemistry |
| 0.7423 g/cm3 @ Temp: 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 |
| Molar Refractivity | 38.862 | RDKit |
