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Molecule
(3E)-3-Nonene
CAS: 20063-92-7 · C9H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20063-92-7
- Molecular Formula
- C9H18
- Molecular Mass
- 126.24 g/mol
Identifiers
CAS Registry Number
20063-92-7
SMILES
CC/C=C/CCCCC
InChI Key
YCBSHDKATAPNIA-FNORWQNLSA-N
InChI
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
Names and Synonyms
- (3E)-3-Nonene Common Name
- 3-Nonene, (3E)- Synonym
- 3-Nonene, (E)- Synonym
- (3E)-3-Nonene Synonym
- trans-3-Nonene Synonym
- (E)-3-Nonene Synonym
- γ-trans-Nonene Synonym
- NSC 97534 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.24 g/mol | CAS Common Chemistry |
| 126.24300000000001 g/mol | RDKit | |
| 126.243 g/mol | RDKit | |
| Boiling Point | 147.5 °C | CAS Common Chemistry |
| Canonical SMILES | C(=CCCCCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=YCBSHDKATAPNIA-FNORWQNLSA-N | CAS Common Chemistry |
| Name | (3E)-3-Nonene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5329000000000024 | RDKit |
| 3.5329 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 43.573000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 126.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18.
