2-Hexenoic acid, 5-methyl-, methyl ester (CED0179246)

Record Information
Version1.0
Creation Date2026-04-04 11:58:37 UTC
Update Date2026-08-24 15:27:04 UTC
Accession NumberCHEM074201
Identification
Common Name2-Hexenoic acid, 5-methyl-, methyl ester
ClassSmall Molecule
Description
2-Hexenoic acid, 5-methyl-, methyl ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the formula C8H14O2 and an average molecular weight of 142.20 g/mol. It has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H14O2
Average Molecular Mass142.198 g/mol
Monoisotopic Mass142.099 g/mol
CAS Registry Number68797-67-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)C=CCC(C)C
InChI IdentifierInChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyKNSMNULJDOTFMN-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
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
2857.0Log mg/kg[1600:5100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)30.439
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1327.1
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1268.48
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1340.8
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)142.931
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1636.7
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)8.17417
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)157.956
Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 structureClick to view 3D structureGlutamine--fructose-6-phosphate aminotransferase [isomerizing] 1Q06210HumansPredicted (SEA)3.34752
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)2306.44
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)681.959
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2761.31
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)2053.12
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)1358.78
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)1539.78
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)712.632
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)2796.42
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)2564.04
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)200.306
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)2402.19
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)2357.82
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7121.34
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)2561.86
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)1105.46
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)840.927
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available