Tridecanoic Acid Details
:
IUPAC Name
tridecanoic acid
:Chemical Class
Acid
:CAS Registry Number
638-53-9
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 12530 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 214.344 |
| Molecular Formula | C13H26O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 11 |
| IUPAC Name | tridecanoic acid |
| Canonical SMILES | CCCCCCCCCCCCC(=O)O |
| PUBCHEM IUPAC INCHIKEY | SZHOJFHSIKHZHA-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -4.393 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.3 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.024 |
| EXT CYP2D6#Prediction | 0 |
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 | 5.54756 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 638-53-9 | Tridecanoic Acid |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Dusky | Geranium phaeum essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)