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Molecule
2,6-Dimethyl-3-Heptene
CAS: 2738-18-3 · C9H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2738-18-3
- Molecular Formula
- C9H18
- Molecular Mass
- 126.24 g/mol
Identifiers
CAS Registry Number
2738-18-3
SMILES
CC(C)C=CCC(C)C
InChI Key
KDISTZUHDQPXDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H18/c1-8(2)6-5-7-9(3)4/h5-6,8-9H,7H2,1-4H3
Names and Synonyms
- 2,6-Dimethyl-3-Heptene Systematic Name
- 3-Heptene, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-3-heptene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.24 g/mol | CAS Common Chemistry |
| 126.24299999999998 g/mol | RDKit | |
| 126.243 g/mol | RDKit | |
| Canonical SMILES | C(=CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18/c1-8(2)6-5-7-9(3)4/h5-6,8-9H,7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDISTZUHDQPXDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dimethyl-3-heptene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.2447000000000017 | RDKit |
| 3.2447 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 43.433000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 126.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18.
