beta-Butylacrolein Details
:
IUPAC Name
trans-2-Heptenal
:Chemical Class
:CAS Registry Number
18829-55-5
:Description
:Fragrance Type
fatty aroma
Physical and Chemical properties
| PUBCHEM ID | 5283316 |
| Molecular Weight (g/mol) | 112.173 |
| Molecular Formula | C7H12O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | trans-2-Heptenal |
| Canonical SMILES | CCCC/C=C/C=O |
| PUBCHEM IUPAC INCHIKEY | NDFKTBCGKNOHPJ-AATRIKPKSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 41.13 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.286 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.10593 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 18829-55-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 18829-55-5 | beta-Butylacrolein |
Compound Image
2D Structure
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