AromaDb: A Database of Plant's Aroma Molecules

(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 ID10460
Molecular Weight (mg/mol)98.143
Molecular FormulaC6H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Namehex-2-enal
Canonical SMILESCCC/C=C/C=O
PUBCHEM IUPAC INCHIKEYMBDOYVRWFFCFHM-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.209

Absorption and Metabolism information

XLOGP3 AA1.5
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.829
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.17178 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed 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 DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1Anti-fungal24 505-57-7 (E)-2-Hexenal

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)