1-hexen-3-one (CED0024974)

Record Information
Version1.0
Creation Date2016-05-27 01:28:37 UTC
Update Date2026-08-23 04:17:01 UTC
Accession NumberCHEM041420
Identification
Common Name1-hexen-3-one
ClassSmall Molecule
Description
1-hexen-3-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C6H10O and an average molecular weight of 98.14 g/mol. It is utilized as an industrial nutrient and flavouring agent. The compound is present in polypropylene and has been identified in 19 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, auxiliary devices, electric switches, and discharge lamps, among seven other items. In the context of food, food processing, and cookware, it is associated with food contact materials, the preparation of vinegar, and fermentation processes for beer. It is also found in building and construction materials, specifically stairs and ramps. Additionally, it appears in household cleaning and consumer products, including tobacco smoke filters, soap detergents, and tobacco product cases. Recorded exposure routes for 1-hexen-3-one include oral, touch, and inhalation.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC6H10O
Average Molecular Mass98.145 g/mol
Monoisotopic Mass98.073 g/mol
CAS Registry Number1629-60-3
IUPAC Namehex-1-en-3-one
Traditional Namehex-1-en-3-one
SMILESCCCC(=O)C=C
InChI IdentifierInChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
InChI KeyJTHNLKXLWOXOQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility8.3 g/LALOGPS
logP1.38ALOGPS
logP2.01ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.07 m³·mol⁻¹ChemAxon
Polarizability11.33 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 Spectrumsplash10-0002-9000000000-4611780238867796d5dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-8582eff3e795e31b2053Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-914d5b24fff1a9044142Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-b398eb506504ae7a7fc5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-5769b7a7248f070b4b03Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gbc-9000000000-b5b74b1150755478b9f2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0005-9000000000-860ac35cfb0bdcec3c5eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-953664f618ed968280a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-b497fc3dcd6d3b253f58Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9000000000-875b5ee09b6fd58ba233Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-9000000000-0be2ef2a394518309d0eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-9000000000-d220f8119a3bcc0080c5Not 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
886.0Log mg/kg[500:1600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
500Stairs And RampsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
605Pest RepellantsAgriculture & land managementNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)79.2505
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)106.498
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)88.2032
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)19.8516
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)218.523
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)409.487
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)11.4438
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)169.244
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)22.732
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)32.8524
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)843.107
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)605.745
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)388.701
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)6.46149
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)12.4559
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)15.8812
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)1559.55
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)1450.64
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)594.379
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)13.7015
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)982.613
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)104.162
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)12.3002
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)253.088
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)9.6533
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0303833
FooDB IDFDB029634
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14654
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References