(Z,Z)-9,12-Octadecadienoic acid Details
:
IUPAC Name
octadeca-9,12-dienoic acid
:Chemical Class
Acid
:CAS Registry Number
2197-37-7
:Description
9,12-Octadecadienoic acid is an 18-carbon polyunsaturated fatty acid (PUFA) with two double bonds at positions 9 and 12, most famously known as linoleic acid when both bonds are in the cis (Z) configuration, an essential nutrient for humans, found in vegetable oils and animal fats, playing roles as a plant metabolite, and existing in various isomers (like trans-forms or hydroxylated versi
:Fragrance Type
faint fatty odour
Physical and Chemical properties
| PUBCHEM ID | 3931 |
| CAS Registry Number | |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 280.4 |
| Molecular Formula | C18H32O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 14 |
| IUPAC Name | octadeca-9,12-dienoic acid |
| Canonical SMILES | CCCCCC=CCC=CCCCCCCCC(=O)O |
| PUBCHEM IUPAC INCHIKEY | OYHQOLUKZRVURQ-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 6.8 |
| CACTVS TPSA | 37.3 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | True |
| AlogP98 | 6.416 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.74914 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Severe |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
-9,12-Octadecadienoic acid.png)
2D Structure
-9,12-Octadecadienoic acid.png)
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