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Molecule
9-Eicosenoic Acid
CAS: 506-31-0 · C20H38O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 506-31-0
- Molecular Formula
- C20H38O2
- Molecular Mass
- 310.52 g/mol
Identifiers
CAS Registry Number
506-31-0
SMILES
CCCCCCCCCCC=CCCCCCCCC(=O)O
InChI Key
LQJBNNIYVWPHFW-UHFFFAOYSA-N
InChI
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)
Names and Synonyms
- 9-Eicosenoic Acid Synonym
- 9-Eicosenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.52 g/mol | CAS Common Chemistry |
| 310.522 g/mol | RDKit | |
| Boiling Point | 170-175 °C @ Press: 2 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC=CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=LQJBNNIYVWPHFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | 9-Eicosenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.888700000000007 | RDKit |
| 6.8887 | RDKit | |
| 6.81 | chempirical lib | |
| Molar Refractivity | 96.32180000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 310.287180456 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 = 310.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H38O2.
