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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 Mass:
112.22 g/mol
Names and Synonyms:
(3Z)-3,4-Dimethyl-3-Hexene
3-Hexene, 3,4-dimethyl-, (3Z)-
3-Hexene, 3,4-dimethyl-, (Z)-
(3Z)-3,4-Dimethyl-3-hexene
cis-3,4-Dimethyl-3-hexene
(Z)-3,4-Dimethyl-3-hexene
3,4-Dimethyl-cis-3-hexene
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.21599999999998 g/mol | RDKit | |
| 112.12520051199999 g/mol | RDKit | |
| Canonical SMILES | C(=C(C)CC)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3/b8-7- | CAS Common Chemistry |
| InChI Key | InChIKey=XTUXVDJHGIEBAA-FPLPWBNLSA-N | CAS Common Chemistry |
| Name | (3Z)-3,4-Dimethyl-3-hexene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.142800000000002 | RDKit |
| Molar Refractivity | 38.956 | RDKit |
