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(3E)-3-Nonene
CAS: 20063-92-7 | C9H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20063-92-7
Molecular Formula:
C9H18
Molecular Weight:
126.24300000000001 g/mol
Names and Synonyms:
(3E)-3-Nonene
NSC 97534
γ-trans-Nonene
(E)-3-Nonene
trans-3-Nonene
(3E)-3-Nonene
3-Nonene, (E)-
3-Nonene, (3E)-
Identifiers:
SMILES:
CC/C=C/CCCCC
InChI:
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/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 | 126.24 g/mol | Legacy Database |
| cas-boiling-point | 147.5 °C None | Legacy Database |
| cas-canonical-smile | C(=CCCCCC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+ None | Legacy Database |
| cas-inchi-key | InChIKey=YCBSHDKATAPNIA-FNORWQNLSA-N None | Legacy Database |
| cas-name | (3E)-3-Nonene None | Legacy Database |
| LogP | 3.5329000000000024 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.24300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.140850576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 43.573000000000015 | RDKit |
