Hexa-2,4-dien-1-al (CED0163817)

Record Information
Version1.0
Creation Date2016-05-25 22:33:45 UTC
Update Date2026-04-05 17:32:20 UTC
SynCED IDCED0163817
Secondary Accession Numbers
  • CHEM025714
Identification
Common NameHexa-2,4-dien-1-al
ClassSmall Molecule
Description
Hexa-2,4-dien-1-al is an organic compound with the formula C6H10O and an average molecular weight of 98.14 g/mol. Hexa-2,4-dien-1-al belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This substance has been identified in or released from three recorded sources, including floors used in building and construction, as well as amplifiers and antennas used in electrical and electronic equipment.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC6H10O
Average Molecular Mass98.143 g/mol
Monoisotopic Mass98.073 g/mol
CAS Registry NumberNot Available
IUPAC Namehexa-2,4-dien-1-ol
Traditional Name2,4-hexadien-1-ol
SMILESCC=CC=CCO
InChI IdentifierInChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
InChI KeyMEIRRNXMZYDVDW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.1 g/LALOGPS
logP1.69ALOGPS
logP1.13ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.42 m³·mol⁻¹ChemAxon
Polarizability11.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-017j-9000000000-bf2023749a1901a157d1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001j-9000000000-2dd159e3761d6256343cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-280f7da67d1e8820daaaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-100u-9000000000-bc6b4a8b51e67ff3c03dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-769e431a1fbc01db697fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-569c5d2dbbca1e70687cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ftf-9000000000-6adebdfb693dcc32c4f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-b5e145934eb51120e21aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-9000000000-d9482cc153a58f11716bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-451b22aee72c2b5d44c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-e4f2e60ced2d50ae1a56Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-73849e8252eae1f4c200Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-98e9006527619a4d7b3aNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2492.0 Log mg/kg [1400:4400]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquaculturePubChem
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquaculturePubChem
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000595Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.Marine, shipping & aquaculturePubChem
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsPubChem
CEDs000668Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.Fire suppression systems & agentsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.Building & ConstructionPubChem
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000712Combination Pens?Combination pens, which typically contain both ink and additional functionalities such as highlighters or stylus tips, may contribute to synthetic chemical contamination primarily through their ink formulations and plastic components.Paper, pulp & fiber productsPubChem
CEDs000714Embossing Machines?Embossing machines are industrial devices used to create raised patterns or designs on materials, including paper and fiber products.Paper, pulp & fiber productsPubChem
CEDs000716Erasers?Erasers, commonly used in writing and drawing applications, are often made from synthetic rubber or thermoplastic materials, which can contain various additives such as plasticizers, fillers, and colorants.Paper, pulp & fiber productsPubChem
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsPubChem
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.306
Statistical Significance
0.7695
Supporting Reference Compounds
200
E-value
5990.58
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.306
Statistical Significance
0.7407
Supporting Reference Compounds
175
E-value
5766.68
Click to view 3D structureSerine/threonine-protein phosphatase 4 catalytic subunitP60510HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.175 Low confidence
Statistical Significance
2.30e-04
Supporting Reference Compounds
1
E-value
1.79053
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.306
Statistical Significance
0.7388
Supporting Reference Compounds
104
E-value
5751.66
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.171 Low confidence
Statistical Significance
0.5345
Supporting Reference Compounds
42
E-value
4161.43
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.171 Low confidence
Statistical Significance
0.5797
Supporting Reference Compounds
39
E-value
4513.15
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.152
Applicability Domain
0.167 Low confidence
Statistical Significance
0.9427
Supporting Reference Compounds
192
E-value
7338.61
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.16 Low confidence
Statistical Significance
0.804
Supporting Reference Compounds
83
E-value
6259.08
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9087
Supporting Reference Compounds
127
E-value
7074.24
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.154 Low confidence
Statistical Significance
0.8887
Supporting Reference Compounds
89
E-value
6918.46
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0896
Supporting Reference Compounds
21
E-value
697.451
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.306
Statistical Significance
0.9136
Supporting Reference Compounds
70
E-value
7112.69
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.16 Low confidence
Statistical Significance
0.9408
Supporting Reference Compounds
106
E-value
7323.74
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.171 Low confidence
Statistical Significance
0.8622
Supporting Reference Compounds
107
E-value
6712.16
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.16 Low confidence
Statistical Significance
0.6949
Supporting Reference Compounds
20
E-value
5409.74
Click to view 3D structureProbable alpha-glucosidase Os06g0675700Q653V7Oryza sativa Japonica GroupPredicted (SEA)
Prediction Confidence Score
0.135
Applicability Domain
0.135 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
1
E-value
34.9543
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.135
Applicability Domain
0.135 Low confidence
Statistical Significance
0.0125
Supporting Reference Compounds
1
E-value
97.3894
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.133
Applicability Domain
0.146 Low confidence
Statistical Significance
0.9578
Supporting Reference Compounds
102
E-value
7456.24
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.131
Applicability Domain
0.152 Low confidence
Statistical Significance
0.9772
Supporting Reference Compounds
197
E-value
7607.74
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.129
Applicability Domain
0.129 Low confidence
Statistical Significance
0.0105
Supporting Reference Compounds
1
E-value
81.9752
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.129
Applicability Domain
0.156 Low confidence
Statistical Significance
0.905
Supporting Reference Compounds
50
E-value
7045.51
Seed linoleate 9S-lipoxygenase structureClick to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)
Prediction Confidence Score
0.125
Applicability Domain
0.125 Low confidence
Statistical Significance
0.0029
Supporting Reference Compounds
1
E-value
22.8098
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.124
Applicability Domain
0.152 Low confidence
Statistical Significance
0.8548
Supporting Reference Compounds
19
E-value
6654.24
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.123
Applicability Domain
0.152 Low confidence
Statistical Significance
0.0033
Supporting Reference Compounds
2
E-value
25.3788
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)
Prediction Confidence Score
0.123
Applicability Domain
0.156 Low confidence
Statistical Significance
0.0834
Supporting Reference Compounds
4
E-value
649.263
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0303233
FooDB IDFDB004788
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7813
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDYMDB01707
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available