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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 Weight:
110.19999999999999 g/mol
Names and Synonyms:
2,5-Dimethyl-2,4-Hexadiene
2,4-Hexadiene, 2,5-dimethyl-
2,5-Dimethyl-2,4-hexadiene
Biisobutenyl
Biisocrotyl
Diisocrotyl
NSC 10812
1,1,4,4-Tetramethylbuta-1,3-diene
Identifiers:
SMILES:
CC(C)=CC=C(C)C
InChI:
InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.19999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.918800000000002 | RDKit |
| molecular_mass | 110.20 g/mol | Legacy Database |
| density | 0.76 g/cm³ | Legacy Database |
| cas-boiling-point | 134.5 °C None | Legacy Database |
| cas-canonical-smile | C(C=C(C)C)=C(C)C None | Legacy Database |
| cas-density | 0.7646 g/cm3 @ Temp: 17.8 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DZPCYXCBXGQBRN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 14 °C None | Legacy Database |
| cas-name | 2,5-Dimethyl-2,4-hexadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.862 | RDKit |
