(E)-2-Tridecenal Details
:
IUPAC Name
(E)-tridec-2-enal
:Chemical Class
Aldehyde
:CAS Registry Number
:Description
:Fragrance Type
fresh, cilantro/coriander-like aroma
Physical and Chemical properties
| PUBCHEM ID | 5283363 |
| Molecular Weight (g/mol) | 196.33 |
| Molecular Formula | C13H24O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 10 |
| IUPAC Name | (E)-tridec-2-enal |
| Canonical SMILES | CCCCCCCCCC/C=C/C=O |
| PUBCHEM IUPAC INCHIKEY | VMUNAKQXJLHODT-VAWYXSNFSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 5.3 |
| CACTVS TPSA | 17.1 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 5.023 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 5.47787 g/kg_body_weight |
| 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
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| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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