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Molecule
1,6-Heptadiene
CAS: 3070-53-9 · C7H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3070-53-9
- Molecular Formula
- C7H12
- Molecular Mass
- 96.17 g/mol
Identifiers
CAS Registry Number
3070-53-9
SMILES
C=CCCCC=C
InChI Key
GEAWFZNTIFJMHR-UHFFFAOYSA-N
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2
Names and Synonyms
- 1,6-Heptadiene Synonym
- 1,6-Heptadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.17 g/mol | CAS Common Chemistry |
| 96.17299999999999 g/mol | RDKit | |
| 96.173 g/mol | RDKit | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GEAWFZNTIFJMHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -129 °C | CAS Common Chemistry |
| Name | 1,6-Heptadiene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5287000000000006 | RDKit |
| 2.5287 | RDKit | |
| Molar Refractivity | 34.24499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 96.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 96.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12.
