(E)-2-Hexenal Details
:
IUPAC Name
hex-2-enal
:Chemical Class
Aldehyde
:CAS Registry Number
505-57-7
:Description
Hexenal is a barbiturate that is effective as a hypnotic and sedative.
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 10460 |
| Molecular Weight (g/mol) | 98.143 |
| Molecular Formula | C6H10O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| IUPAC Name | hex-2-enal |
| Canonical SMILES | CCC/C=C/C=O |
| PUBCHEM IUPAC INCHIKEY | MBDOYVRWFFCFHM-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 1.209 |
Absorption and Metabolism information
| XLOGP3 AA | 1.5 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.829 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.17178 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 505-57-7 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the reduction of 2-hexenal | affects^cotreatment|affects^reduction | 18845131 |
| 2 | 505-57-7 | AKR1C2 | Homo sapiens | 2-hexenal results in increased expression of AKR1C2 mRNA | increases^expression | 20491607 |
| 3 | 505-57-7 | ALDH3A1 | Homo sapiens | ALDH3A1 protein results in decreased susceptibility to 2-hexenal | decreases^response to substance | 11306050 |
| 4 | 505-57-7 | CYP1A1 | Homo sapiens | 2-hexenal results in increased expression of CYP1A1 mRNA | increases^expression | 20491607 |
| 5 | 505-57-7 | GSTA1 | Rattus norvegicus | 2-hexenal results in increased expression of GSTA1 mRNA | increases^expression | 9799558 |
| 6 | 505-57-7 | GSTA4 | Rattus norvegicus | 2-hexenal results in increased expression of GSTA4 mRNA | increases^expression | 9799558 |
| 7 | 505-57-7 | GSTA4 | Rattus norvegicus | 2-hexenal results in increased expression of GSTA4 protein | increases^expression | 9799558 |
| 8 | 505-57-7 | GSTP1 | Homo sapiens | 2-hexenal binds to and results in decreased activity of GSTP1 protein | affects^binding|decreases^activity | 9463521 |
| 9 | 505-57-7 | HMOX1 | Homo sapiens | 2-hexenal results in increased expression of HMOX1 mRNA | increases^expression | 20491607 |
| 10 | 505-57-7 | MAFF | Homo sapiens | 2-hexenal results in increased expression of MAFF mRNA | increases^expression | 20491607 |
| 11 | 505-57-7 | POMC | Rattus norvegicus | [2,5-dihydro-2,4,5-trimethylthiazoline co-treated with 3-hexen-1-ol co-treated with 2-hexenal] results in decreased expression of POMC protein | affects^cotreatment|decreases^expression | 21515296 |
| 12 | 505-57-7 | POMC | Rattus norvegicus | [3-hexen-1-ol co-treated with 2-hexenal] inhibits the reaction [2,5-dihydro-2,4,5-trimethylthiazoline results in decreased expression of POMC protein] | affects^cotreatment|decreases^expression|decreases^reaction | 21515296 |
| 13 | 505-57-7 | POMC | Rattus norvegicus | [3-hexen-1-ol co-treated with 2-hexenal] results in decreased expression of POMC | affects^cotreatment|decreases^expression | 19103229 |
| 14 | 505-57-7 | PTGR1 | Rattus norvegicus | [PTGR1 protein co-treated with NADP] affects the reduction of 2-hexenal | affects^cotreatment|affects^reduction | 11524419 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-fungal | 24 | 505-57-7 | (E)-2-Hexenal |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Starflower | Borago officinalis essential oil | ||
| 2 | Languas galanga | Alpinia galanga essential oil | ||
| 3 | Sweet violet | Viola odorata essential oil | ||
| 4 | Snowbell | styrax officinalis essential oil | ||
| 5 | Welsh onion | Allium fistulosum essential oil |
Compound Image
-2-Hexenal.png)
2D Structure
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