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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
Names and Synonyms:
Brassidic Acid
13-Docosenoic acid, (13E)-
13-Docosenoic acid, (E)-
Brassidic acid
(13E)-13-Docosenoic acid
(E)-13-Docosenoic acid
trans-13-Docosenoic acid
NSC 59686
Identifiers:
SMILES:
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
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+
Key Properties
Melting Point
60 °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 | 338.58 g/mol | CAS Common Chemistry |
| 338.5760000000001 g/mol | RDKit | |
| 338.31848058399993 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 |
| Molar Refractivity | 105.55580000000009 | RDKit |
