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Molecule
Trans-10-Cis-12-Octadecadienoic Acid
CAS: 2420-56-6 · C18H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2420-56-6
- Molecular Formula
- C18H32O2
- Molecular Mass
- 280.45 g/mol
Identifiers
CAS Registry Number
2420-56-6
SMILES
CCCCC/C=CC=CCCCCCCCCC(=O)O
InChI Key
GKJZMAHZJGSBKD-NMMTYZSQSA-N
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
Names and Synonyms
- Trans-10-Cis-12-Octadecadienoic Acid Synonym
- 10,12-Octadecadienoic acid, (10E,12Z)- Synonym
- 10,12-Octadecadienoic acid, (Z,E)- Synonym
- (10E,12Z)-10,12-Octadecadienoic acid Synonym
- 10-trans-12-cis-Octadecadienoic acid Synonym
- trans-10-cis-12-Octadecadienoic acid Synonym
- 10E,12Z-Octadecadienoic acid Synonym
- 10-trans,12-cis-Linoleic acid Synonym
- trans-10,cis-12 Conjugated linoleic acid Synonym
- 10t12c Conjugated linoleic acid Synonym
- C18:2 t-10,c-12 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.45 g/mol | CAS Common Chemistry |
| 280.4519999999999 g/mol | RDKit | |
| 280.452 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCC=CC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=GKJZMAHZJGSBKD-NMMTYZSQSA-N | CAS Common Chemistry |
| Name | trans-10-cis-12-Octadecadienoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.884500000000005 | RDKit |
| 5.8845 | RDKit | |
| 5.67 | chempirical lib | |
| Molar Refractivity | 86.99380000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7222 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 280.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 280.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32O2.
