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Molecule
Brassidic Acid
CAS: 506-33-2 · C22H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 506-33-2
- Molecular Formula
- C22H42O2
- Molecular Mass
- 338.58 g/mol
Identifiers
CAS Registry Number
506-33-2
SMILES
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
InChI Key
DPUOLQHDNGRHBS-MDZDMXLPSA-N
InChI
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
Names and Synonyms
- Brassidic Acid Synonym
- 13-Docosenoic acid, (13E)- Synonym
- 13-Docosenoic acid, (E)- Synonym
- Brassidic acid Synonym
- (13E)-13-Docosenoic acid Synonym
- (E)-13-Docosenoic acid Synonym
- trans-13-Docosenoic acid Synonym
- NSC 59686 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.58 g/mol | CAS Common Chemistry |
| 338.5760000000001 g/mol | RDKit | |
| 338.576 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=DPUOLQHDNGRHBS-MDZDMXLPSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | Brassidic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 7.668900000000008 | RDKit |
| 7.6689 | RDKit | |
| 7.59 | chempirical lib | |
| Molar Refractivity | 105.55580000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8636 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 338.31848058399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 338.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H42O2.
