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(3Z)-3,4-Dimethyl-3-Hexene
CAS: 19550-87-9 | C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19550-87-9
Molecular Formula:
C8H16
Molecular Weight:
112.21599999999998 g/mol
Names and Synonyms:
(3Z)-3,4-Dimethyl-3-Hexene
3,4-Dimethyl-cis-3-hexene
(Z)-3,4-Dimethyl-3-hexene
cis-3,4-Dimethyl-3-hexene
(3Z)-3,4-Dimethyl-3-hexene
3-Hexene, 3,4-dimethyl-, (Z)-
3-Hexene, 3,4-dimethyl-, (3Z)-
Identifiers:
SMILES:
CC/C(C)=C(/C)CC
InChI:
InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3/b8-7-
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 | 112.21599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.12520051199999 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 | 2 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 | 3.142800000000002 | RDKit |
| molecular_mass | 112.22 g/mol | Legacy Database |
| cas-canonical-smile | C(=C(C)CC)(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3/b8-7- None | Legacy Database |
| cas-inchi-key | InChIKey=XTUXVDJHGIEBAA-FPLPWBNLSA-N None | Legacy Database |
| cas-name | (3Z)-3,4-Dimethyl-3-hexene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.956 | RDKit |
