2-Methyl-1-propylnaphthalene (CED0189949)

Record Information
Version1.0
Creation Date2026-04-06 02:52:40 UTC
Update Date2026-04-17 17:41:52 UTC
SynCED IDCED0189949
Secondary Accession Numbers
  • CHEM115695
Identification
Common Name2-Methyl-1-propylnaphthalene
ClassSmall Molecule
Description
2-Methyl-1-propylnaphthalene belongs to the naphthalenes, a class of benzenoids within the organic compounds. This compound has the formula C14H16 and an average molecular weight of 184.28 g/mol. It is present in Polyethylene Terephthalate plastics. There is one recorded source for this substance: food, food processing & cookware (food contact materials). Recorded exposure routes include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H16
Average Molecular Mass184.282 g/mol
Monoisotopic Mass184.125 g/mol
CAS Registry Number54774-89-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCC1=C(C)C=CC2=CC=CC=C12
InChI IdentifierInChI=1S/C14H16/c1-3-6-13-11(2)9-10-12-7-4-5-8-14(12)13/h4-5,7-10H,3,6H2,1-2H3
InChI KeyBTYYGWOCMUPYPQ-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
2814.0 Log mg/kg [1600:5000]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
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot 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
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.366
Statistical Significance
0.0389
Supporting Reference Compounds
793
E-value
302.6
Interferon alpha/beta receptor 1 structureClick to view 3D structureInterferon alpha/beta receptor 1P17181HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
6.90e-04
Supporting Reference Compounds
1
E-value
5.3716
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.304
Statistical Significance
0.0946
Supporting Reference Compounds
541
E-value
736.765
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.304
Statistical Significance
0.0567
Supporting Reference Compounds
337
E-value
441.639
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.313
Statistical Significance
0.0115
Supporting Reference Compounds
83
E-value
89.6045
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.366
Statistical Significance
0.0036
Supporting Reference Compounds
42
E-value
28.3371
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.313
Statistical Significance
0.0384
Supporting Reference Compounds
175
E-value
298.863
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.304
Statistical Significance
0.0376
Supporting Reference Compounds
154
E-value
293.024
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.318
Statistical Significance
0.1156
Supporting Reference Compounds
593
E-value
899.626
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.313
Statistical Significance
0.0503
Supporting Reference Compounds
200
E-value
391.426
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.364
Statistical Significance
7.50e-04
Supporting Reference Compounds
11
E-value
5.83869
Click to view 3D structurePutative amino acid permease/transporterD5FGE8Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
4.40e-04
Supporting Reference Compounds
1
E-value
3.42537
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.366
Statistical Significance
0.0697
Supporting Reference Compounds
391
E-value
542.92
Fe(3+)-Zn(2+) purple acid phosphatase structureClick to view 3D structureFe(3+)-Zn(2+) purple acid phosphataseP80366Phaseolus vulgarisPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0043
Supporting Reference Compounds
1
E-value
33.4752
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.366
Statistical Significance
0.4225
Supporting Reference Compounds
1538
E-value
3289.13
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.364
Statistical Significance
0.0052
Supporting Reference Compounds
68
E-value
40.8708
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.318
Statistical Significance
0.2512
Supporting Reference Compounds
1103
E-value
1955.81
Click to view 3D structureVitamin K epoxide reductase complex subunit 1Q6TEK4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.304
Statistical Significance
0.0015
Supporting Reference Compounds
2
E-value
11.8331
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.308
Statistical Significance
0.019
Supporting Reference Compounds
77
E-value
148.303
5-hydroxytryptamine receptor 1D structureClick to view 3D structure5-hydroxytryptamine receptor 1DP28221HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.304
Statistical Significance
0.1179
Supporting Reference Compounds
365
E-value
917.842
Lysine--tRNA ligase structureClick to view 3D structureLysine--tRNA ligaseQ8IDJ8Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.372
Statistical Significance
0.0272
Supporting Reference Compounds
39
E-value
211.672
Putative uncharacterized protein pk7 structureClick to view 3D structurePutative uncharacterized protein pk7O96214Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.372
Statistical Significance
0.0276
Supporting Reference Compounds
40
E-value
214.942
Calcium-dependent protein kinase 4 structureClick to view 3D structureCalcium-dependent protein kinase 4Q8IBS5Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.372
Statistical Significance
0.0383
Supporting Reference Compounds
52
E-value
298.552
Click to view 3D structureMitogen-activated protein kinaseQ25917Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.372
Statistical Significance
0.0272
Supporting Reference Compounds
38
E-value
211.672
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available