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Molecule
(3Z)-3,4-Dimethyl-3-Hexene
CAS: 19550-87-9 · C8H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19550-87-9
- Molecular Formula
- C8H16
- Molecular Mass
- 112.22 g/mol
Identifiers
CAS Registry Number
19550-87-9
SMILES
CC/C(C)=C(/C)CC
InChI Key
XTUXVDJHGIEBAA-FPLPWBNLSA-N
InChI
InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3/b8-7-
Names and Synonyms
- (3Z)-3,4-Dimethyl-3-Hexene Systematic Name
- 3-Hexene, 3,4-dimethyl-, (3Z)- Synonym
- 3-Hexene, 3,4-dimethyl-, (Z)- Synonym
- (3Z)-3,4-Dimethyl-3-hexene Synonym
- cis-3,4-Dimethyl-3-hexene Synonym
- (Z)-3,4-Dimethyl-3-hexene Synonym
- 3,4-Dimethyl-cis-3-hexene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.22 g/mol | CAS Common Chemistry |
| 112.21599999999998 g/mol | RDKit | |
| 112.216 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 |
| 3.1428 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 38.956 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 112.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 112.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16.
