2-Methyl-3-[4-(propan-2-yl)phenyl]propanal (CED0124168)

Record Information
Version1.0
Creation Date2026-04-06 16:09:48 UTC
Update Date2026-04-06 16:09:48 UTC
Accession NumberCHEM126820
Identification
Common Name2-Methyl-3-[4-(propan-2-yl)phenyl]propanal
ClassSmall Molecule
Description
2-Methyl-3-[4-(propan-2-yl)phenyl]propanal is an organic compound with the formula C13H18O. 2-Methyl-3-[4-(propan-2-yl)phenyl]propanal belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This substance is found in or released from two recorded sources, specifically household cleaning and consumer products, where it is used in soap detergents and perfumes within detergents and soaps.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H18O
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C13H18O/c1-10(2)12-4-6-13(7-5-12)11(3)8-9-14/h4-7,9-11H,8H2,1-3H3
InChI KeyHQQPOVNESMNPNH-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
2806.0Log mg/kg[1600:5000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
605Pest RepellantsAgriculture & land managementNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)0.311397
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)333.35
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)470.676
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)1051.98
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)1014.22
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1967.09
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)1378.48
Click to view 3D structurerRNA adenine N-6-methyltransferaseP02979Staphylococcus aureusPredicted (SEA)11.6774
Click to view 3D structure23S rRNA methylase leader peptideP10739Escherichia coliPredicted (SEA)11.6774
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)1627.98
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)3297.85
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)27.0137
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)869.887
Click to view 3D structureCystic fibrosis transmembrane conductance regulatorP34158Rattus norvegicusPredicted (SEA)125.493
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 45P59539HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 42Q7RTR8HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 41P59536HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 7Q9NYW3HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 30P59541HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 60P59551HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 19P59542HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 20P59543HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 1Q9NYW7HumansPredicted (SEA)17.6718
Click to view 3D structureTaste receptor type 2 member 40P59535HumansPredicted (SEA)17.6718
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available