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Molecule
2-Heptene
CAS: 592-77-8 · C7H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 592-77-8
- Molecular Formula
- C7H14
- Molecular Mass
- 98.19 g/mol
Identifiers
CAS Registry Number
592-77-8
SMILES
CC=CCCCC
InChI Key
OTTZHAVKAVGASB-UHFFFAOYSA-N
InChI
InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3
Names and Synonyms
- 2-Heptene Synonym
- 2-Heptene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.19 g/mol | CAS Common Chemistry |
| 98.18900000000001 g/mol | RDKit | |
| 98.189 g/mol | RDKit | |
| Boiling Point | 106-108 °C | CAS Common Chemistry |
| Canonical SMILES | C(=CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTTZHAVKAVGASB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Heptene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.752700000000001 | RDKit |
| 2.7527 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 34.33899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 98.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 98.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14.
