1-(4-hexylphenyl)ethanone (CED0050966)

Record Information
Version1.0
Creation Date2026-08-19 06:58:58 UTC
Update Date2026-08-19 06:58:58 UTC
SynCED IDCED0050966
Secondary Accession Numbers
  • CHEM180507
Identification
Common Name1-(4-hexylphenyl)ethanone
ClassSmall Molecule
Description
1-(4-hexylphenyl)ethanone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C14H20O and an average molecular weight of 204.31 g/mol. This substance is further classified as an organic oxygen compound and an organooxygen compound.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H20O
Average Molecular Mass204.310 g/mol
Monoisotopic Mass204.151 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3
InChI KeyWWBVHJKFJZBRSO-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2374.0 Log mg/kg [1300:4200]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
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
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000716Erasers?Erasers, commonly used in writing and drawing applications, are often made from synthetic rubber or thermoplastic materials, which can contain various additives such as plasticizers, fillers, and colorants.Paper, pulp & fiber productsNot Available
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsNot Available
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsNot 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
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 structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.6
Applicability Domain
0.6
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.571
Applicability Domain
0.571
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
0.6
Statistical Significance
0.0073
Supporting Reference Compounds
593
E-value
57.1413
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)
Prediction Confidence Score
0.421
Applicability Domain
0.421
Statistical Significance
4.10e-04
Supporting Reference Compounds
1
E-value
3.19182
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.6
Statistical Significance
0.0021
Supporting Reference Compounds
201
E-value
16.0369
Sphingosine 1-phosphate receptor 3 structureClick to view 3D structureSphingosine 1-phosphate receptor 3Q99500HumansPredicted (SEA)
Prediction Confidence Score
0.411
Applicability Domain
0.571
Statistical Significance
0.001
Supporting Reference Compounds
59
E-value
8.17417
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
0.6
Statistical Significance
0.0049
Supporting Reference Compounds
506
E-value
38.4575
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.408
Applicability Domain
0.571
Statistical Significance
0.0014
Supporting Reference Compounds
126
E-value
10.5875
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.401
Applicability Domain
0.571
Statistical Significance
4.70e-04
Supporting Reference Compounds
117
E-value
3.65891
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.545
Statistical Significance
0.0017
Supporting Reference Compounds
102
E-value
13.4679
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.6
Statistical Significance
0.0059
Supporting Reference Compounds
487
E-value
46.0089
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.6
Statistical Significance
0.0083
Supporting Reference Compounds
391
E-value
65.0041
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.571
Statistical Significance
3.40e-04
Supporting Reference Compounds
79
E-value
2.64687
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.6
Statistical Significance
0.0051
Supporting Reference Compounds
118
E-value
39.5474
Click to view 3D structureSphingosine-1-phosphate transporter SPNS2Q91VM4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.383
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Uracil-DNA glycosylase structureClick to view 3D structureUracil-DNA glycosylaseP13051HumansPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.365
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Receptor-type tyrosine-protein phosphatase O structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase OQ16827HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.382
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
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
0.36
Applicability Domain
0.545
Statistical Significance
0.0027
Supporting Reference Compounds
104
E-value
21.175
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.6
Statistical Significance
0.0102
Supporting Reference Compounds
451
E-value
79.5619
Lipoprotein lipase structureClick to view 3D structureLipoprotein lipaseP06858HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.545
Statistical Significance
2.00e-05
Supporting Reference Compounds
9
E-value
0.155698
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.6
Statistical Significance
0.0227
Supporting Reference Compounds
823
E-value
176.484
Sphingosine 1-phosphate receptor 5 structureClick to view 3D structureSphingosine 1-phosphate receptor 5Q9H228HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.571
Statistical Significance
0.0015
Supporting Reference Compounds
49
E-value
11.366
Sphingosine-1-phosphate transporter SPNS2 structureClick to view 3D structureSphingosine-1-phosphate transporter SPNS2Q8IVW8HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.354
Statistical Significance
1.50e-04
Supporting Reference Compounds
1
E-value
1.16774
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 structureClick to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.381
Statistical Significance
2.50e-04
Supporting Reference Compounds
3
E-value
1.94623
Trehalose-phosphatase structureClick to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.352
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available