1,3-Octadiene (CED0018735)

Record Information
Version1.0
Creation Date2016-05-26 04:40:24 UTC
Update Date2026-08-24 14:46:08 UTC
Accession NumberCHEM034110
Identification
Common Name1,3-Octadiene
ClassSmall Molecule
Description
1,3-Octadiene is an organic compound with the chemical formula C8H14 and an average molecular weight of 110.20 g/mol. 1,3-Octadiene belongs to the olefins, a subclass of unsaturated hydrocarbons within the organic compounds. This compound has been identified in or released from six recorded sources. These sources include electrical and electronic equipment, specifically antennas, auxiliary devices, power cables, and communication cables or conductors. Additionally, it is found in indoor air as part of air, dust, and atmospheric transport, and is associated with food, food processing, and cookware, specifically the processing of fish. The recorded route of exposure for 1,3-Octadiene is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3E)-1,3-OctadieneHMDB
(e)-1,3-OctadieneHMDB
1,3-Octadiene, eHMDB
1,3-Octadiene, transHMDB
OctadieneHMDB
Chemical FormulaC8H14
Average Molecular Mass110.197 g/mol
Monoisotopic Mass110.110 g/mol
CAS Registry Number1002-33-1
IUPAC Name(3E)-octa-1,3-diene
Traditional Name(3E)-octa-1,3-diene
SMILESCCCC\C=C\C=C
InChI IdentifierInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
InChI KeyQTYUSOHYEPOHLV-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkadienes
Alternative Parents
Substituents
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • 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 Solubility0.017 g/LALOGPS
logP4.19ALOGPS
logP3.35ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.77 m³·mol⁻¹ChemAxon
Polarizability15 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 Spectrumsplash10-0bvi-9200000000-049fe7b55853e24f0432Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-cd7ec34db95252912e0aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-7900000000-bb3d80ba65996b21ec78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ktf-9000000000-c7b30c98d60e97156363Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-021b70a002fb45948898Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-abd13d4b2ab67c0d6699Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9300000000-232485031f2a85cadbe1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-145993eaa9732cb5e2adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-145993eaa9732cb5e2adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gba-9000000000-0b7ea9e1f0ebd31ee8a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0api-9100000000-be2b9cf27e87b8c3aa3bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pw9-9000000000-4ca3732d5c05ea48cc00Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-9000000000-0ad3ace94222f519f654Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3937.0Log mg/kg[2200:7000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
551Processing FishFood, food processing & cookwareNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)0.389246
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)98.3236
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)89.0595
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)62.9022
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)21.5642
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)20.0851
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)150.794
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)67.1839
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)319.26
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)251.998
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)54.0274
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)211.438
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)25.7681
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)275.197
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)19.2288
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)389.635
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)40.3259
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)10.2761
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)24.0554
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)14.3243
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)395.085
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)50.057
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)319.493
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)663.042
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)34.8764
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040966
FooDB IDFDB020820
Phenol Explorer IDNot Available
KNApSAcK IDC00056790
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID451647
ChEBI ID89638
PubChem Compound ID517653
Kegg Compound IDNot Available
YMDB IDYMDB15921
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.