2,4-HEPTADIENAL (CED0008143)

Record Information
Version1.0
Creation Date2016-05-19 02:07:49 UTC
Update Date2026-04-17 17:08:44 UTC
SynCED IDCED0008143
Secondary Accession Numbers
  • CHEM005906
Identification
Common Name2,4-HEPTADIENAL
ClassSmall Molecule
Description
2,4-HEPTADIENAL belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C7H10O and an average molecular weight of 110.16 g/mol. In industrial applications, 2,4-HEPTADIENAL is utilized as a fragrance, as well as a flavouring and nutrient. The compound is released from low-density polyethylene plastics. It has been identified in three recorded sources, including food contact materials used in food, food processing, and cookware, as well as household cleaning and consumer products such as tobacco product moisture control and pipe accessories. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(2E,4E)-2,4-HeptadienalChEBI
(e,e)-2,4-Heptadien-1-alChEBI
(e,e)-2,4-HeptadienalChEBI
2,4-HeptadienalChEBI
trans,trans-2,4-HeptadienalChEBI
trans,trans-Hepta-2,4-dienalChEBI
(2E,4Z)-2,4-HeptadienalMeSH
Chemical FormulaC7H10O
Average Molecular Mass110.156 g/mol
Monoisotopic Mass110.073 g/mol
CAS Registry Number4313-03-5
IUPAC Name(2E,4E)-hepta-2,4-dienal
Traditional Name2,4-heptadienal, (E,E)-
SMILES[H]\C(CC)=C(\[H])/C(/[H])=C(\[H])C=O
InChI IdentifierInChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
InChI KeySATICYYAWWYRAM-VNKDHWASSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility0.96 g/LALOGPS
logP2.13ALOGPS
logP1.73ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.96 m³·mol⁻¹ChemAxon
Polarizability13.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-6900000000-afce3b942bade13de496Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-9300000000-2bdf4b7bb26b9873d30aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-1003-9000000000-a65f0c80d29149a34795Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1900000000-b4d0715e814862f94d02Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4900000000-c1c48aaeb5aa1897df8bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-1cacd8acb7c46b17c8dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lu-9000000000-f0bd4b794a66abf8efddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gbl-9000000000-ec55e0c5040565c60bd8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0v09-9000000000-8a7e1086f1c5f4870361Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4900000000-aff98f20a766bae26fb8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-ec13dbe086b632466e3fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-41569b3a125e752c5282Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1040.0 Log mg/kg [590:1900]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000568Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
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 processingNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Seed linoleate 9S-lipoxygenase structureClick to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
3.70e-04
Supporting Reference Compounds
1
E-value
2.88042
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.56341
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
18.2167
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.25 Low confidence
Statistical Significance
0.4072
Supporting Reference Compounds
192
E-value
3169.86
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.25 Low confidence
Statistical Significance
0.3566
Supporting Reference Compounds
127
E-value
2776.34
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.25 Low confidence
Statistical Significance
0.4424
Supporting Reference Compounds
89
E-value
3443.89
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
4
E-value
32.6967
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.195 Low confidence
Statistical Significance
0.2094
Supporting Reference Compounds
42
E-value
1630.55
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.267 Low confidence
Statistical Significance
0.562
Supporting Reference Compounds
82
E-value
4375.05
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
0.168
Applicability Domain
0.214 Low confidence
Statistical Significance
0.6611
Supporting Reference Compounds
70
E-value
5146.46
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.2 Low confidence
Statistical Significance
0.906
Supporting Reference Compounds
200
E-value
7053.06
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.2 Low confidence
Statistical Significance
0.8919
Supporting Reference Compounds
175
E-value
6943.76
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
0.166
Applicability Domain
0.182 Low confidence
Statistical Significance
0.0478
Supporting Reference Compounds
21
E-value
372.275
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.195 Low confidence
Statistical Significance
0.539
Supporting Reference Compounds
107
E-value
4196.15
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.182 Low confidence
Statistical Significance
0.8416
Supporting Reference Compounds
106
E-value
6551.87
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.195 Low confidence
Statistical Significance
0.4596
Supporting Reference Compounds
39
E-value
3578.18
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.182 Low confidence
Statistical Significance
0.6947
Supporting Reference Compounds
83
E-value
5408.26
Alcohol dehydrogenase 1A structureClick to view 3D structureAlcohol dehydrogenase 1AP07327HumansPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
8
E-value
32.541
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.155
Applicability Domain
0.182 Low confidence
Statistical Significance
0.8284
Supporting Reference Compounds
197
E-value
6449.42
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.155
Applicability Domain
0.174 Low confidence
Statistical Significance
0.8281
Supporting Reference Compounds
102
E-value
6447.01
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
0.154
Applicability Domain
0.2 Low confidence
Statistical Significance
0.9086
Supporting Reference Compounds
104
E-value
7073.22
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.267 Low confidence
Statistical Significance
0.6086
Supporting Reference Compounds
50
E-value
4737.67
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.235 Low confidence
Statistical Significance
0.759
Supporting Reference Compounds
56
E-value
5908.44
All-trans-retinol dehydrogenase [NAD(+)] ADH1B structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH1BP00325HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
6
E-value
9.10836
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.235 Low confidence
Statistical Significance
0.8996
Supporting Reference Compounds
63
E-value
7003.47
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0303844
FooDB IDFDB093546
Phenol Explorer IDNot Available
KNApSAcK IDC00053838
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4446442
ChEBI ID132837
PubChem Compound ID5283321
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available