[(e)-oct-2-enyl] hexanoate (CED0098616)

Record Information
Version1.0
Creation Date2026-08-19 07:49:02 UTC
Update Date2026-08-19 07:49:02 UTC
SynCED IDCED0098616
Secondary Accession Numbers
  • CHEM181550
Identification
Common Name[(e)-oct-2-enyl] hexanoate
ClassSmall Molecule
Description
[(e)-oct-2-enyl] hexanoate belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C14H26O2 and an average molecular weight of 226.35 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H26O2
Average Molecular Mass226.350 g/mol
Monoisotopic Mass226.193 g/mol
CAS Registry Number251471-02-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+
InChI KeyKKXAKIPTZJTCKT-PKNBQFBNSA-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6635.0 Log mg/kg [3700:12000]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
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.535
Applicability Domain
0.535
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.528
Applicability Domain
0.563
Statistical Significance
4.90e-04
Supporting Reference Compounds
192
E-value
3.81461
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.528
Applicability Domain
0.563
Statistical Significance
6.90e-04
Supporting Reference Compounds
127
E-value
5.3716
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.528
Applicability Domain
0.563
Statistical Significance
5.50e-04
Supporting Reference Compounds
89
E-value
4.28171
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
0.5
Applicability Domain
0.563
Statistical Significance
3.40e-04
Supporting Reference Compounds
21
E-value
2.64687
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.49
Applicability Domain
0.535
Statistical Significance
1.70e-04
Supporting Reference Compounds
21
E-value
1.32344
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.481
Applicability Domain
0.563
Statistical Significance
0.0012
Supporting Reference Compounds
83
E-value
9.34191
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.464
Applicability Domain
0.563
Statistical Significance
0.0012
Supporting Reference Compounds
106
E-value
9.41976
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.46
Applicability Domain
0.535
Statistical Significance
2.10e-04
Supporting Reference Compounds
31
E-value
1.63483
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.459
Applicability Domain
0.535
Statistical Significance
2.00e-04
Supporting Reference Compounds
30
E-value
1.55698
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.453
Applicability Domain
0.524
Statistical Significance
0.001
Supporting Reference Compounds
102
E-value
7.86277
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
0.452
Applicability Domain
0.535
Statistical Significance
6.50e-04
Supporting Reference Compounds
104
E-value
5.0602
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.45
Applicability Domain
0.563
Statistical Significance
0.0012
Supporting Reference Compounds
197
E-value
9.03051
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.447
Applicability Domain
0.5
Statistical Significance
0.002
Supporting Reference Compounds
200
E-value
15.5698
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.442
Applicability Domain
0.5
Statistical Significance
0.0018
Supporting Reference Compounds
175
E-value
13.7015
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.437
Applicability Domain
0.535
Statistical Significance
5.90e-04
Supporting Reference Compounds
40
E-value
4.5931
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.427
Applicability Domain
0.451
Statistical Significance
2.20e-04
Supporting Reference Compounds
10
E-value
1.71268
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.419
Applicability Domain
0.535
Statistical Significance
1.10e-04
Supporting Reference Compounds
9
E-value
0.856341
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.5
Statistical Significance
0.001
Supporting Reference Compounds
39
E-value
7.86277
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.412
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.411
Applicability Domain
0.563
Statistical Significance
2.30e-04
Supporting Reference Compounds
19
E-value
1.79053
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.403
Applicability Domain
0.5
Statistical Significance
3.40e-04
Supporting Reference Compounds
20
E-value
2.64687
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.514
Statistical Significance
9.50e-04
Supporting Reference Compounds
63
E-value
7.39568
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.385
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.451
Statistical Significance
2.20e-04
Supporting Reference Compounds
11
E-value
1.71268
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available