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Trans-3-Heptene
CAS: 14686-14-7 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14686-14-7
Molecular Formula:
C7H14
Molecular Weight:
98.18900000000001 g/mol
Names and Synonyms:
Trans-3-Heptene
NSC 74133
(E)-3-Heptene
trans-3-Heptene
(3E)-3-Heptene
3-Heptene, (E)-
3-Heptene, (3E)-
Identifiers:
SMILES:
CC/C=C/CCC
InChI:
InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.19 g/mol | Legacy Database |
| cas-boiling-point | 95.7 °C None | Legacy Database |
| cas-canonical-smile | C(=CCCC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+ None | Legacy Database |
| cas-inchi-key | InChIKey=WZHKDGJSXCTSCK-FNORWQNLSA-N None | Legacy Database |
| cas-melting-point | -136.6 °C None | Legacy Database |
| cas-name | trans-3-Heptene None | Legacy Database |
| LogP | 2.752700000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.18900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.33899999999999 | RDKit |
