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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 Mass:
98.19 g/mol
Names and Synonyms:
Trans-3-Heptene
3-Heptene, (3E)-
3-Heptene, (E)-
(3E)-3-Heptene
trans-3-Heptene
(E)-3-Heptene
NSC 74133
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+
Key Properties
Boiling Point
95.7 °C
CAS Common Chemistry
Melting Point
-136.6 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.19 g/mol | CAS Common Chemistry |
| 98.18900000000001 g/mol | RDKit | |
| 98.109550448 g/mol | RDKit | |
| Boiling Point | 95.7 °C | CAS Common Chemistry |
| Canonical SMILES | C(=CCCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=WZHKDGJSXCTSCK-FNORWQNLSA-N | CAS Common Chemistry |
| Melting Point | -136.6 °C | CAS Common Chemistry |
| Name | trans-3-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 |
| Molar Refractivity | 34.33899999999999 | RDKit |
