Iso-tridecanol (generic) (CED0047621)

Record Information
Version1.0
Creation Date2016-05-19 02:46:30 UTC
Update Date2026-08-25 11:31:03 UTC
Accession NumberCHEM008467
Identification
Common NameIso-tridecanol (generic)
ClassSmall Molecule
Description
Iso-tridecanol (generic) belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the formula C9H13N and an average molecular weight of 135.21 g/mol. The substance has been identified in or released from 23 recorded sources. These include drinking water and water supply sources such as tap water, bottled water, desalinated water, and drinking water. It is also found in aquatic systems and sediments, specifically in groundwater, seawater, freshwater, and surface water. Additionally, it is present in wastewater, sanitation, and biosolids, including industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Other sources include appliances, HVAC, and refrigerants, such as water heaters and water coolers; marine, shipping, and aquaculture sources, including bilge water and ballast water; and electrical and electronic equipment, specifically electrodes, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. Four more sectors have also been recorded as sources. Exposure to iso-tridecanol (generic) occurs through oral, inhalation, and touch routes. Regarding its biological activity, one protein target has been recorded for the compound, which acts as an inhibitor of chymotrypsin-like elastase family member 1 (CELA1).
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
4-(1-Methylethyl)anilineChEBI
4-Amino-1-isopropylbenzeneChEBI
4-AminocumeneChEBI
CumidineChEBI
p-CumidineChEBI
Chemical FormulaC9H13N
Average Molecular Mass135.206 g/mol
Monoisotopic Mass135.105 g/mol
CAS Registry Number258356
IUPAC Name4-(propan-2-yl)aniline
Traditional Namepara-isopropylaniline
SMILESCC(C)C1=CC=C(N)C=C1
InChI IdentifierInChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChI KeyLRTFPLFDLJYEKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility1.74 g/LALOGPS
logP2.27ALOGPS
logP2.39ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.95 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00dr-7900000000-a3a14f9a4237a8ea41efNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-6900000000-b196aadb51046d1f1020Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-c40b38370114ee767477Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-3956a611ab0cc3327823Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-6f15c8251027a0912a67Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-134712e2be438d4a578fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-8900000000-14fb7fb8a7797b1eeeeeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9500000000-e0ed704f1ca5a2d85dfeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-26c3fecbb8432b50c60fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-2f19d1c06d3631745aadNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-f5451a28decd7fc8dd85Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-304956ba512f86acc7a7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-8900000000-c2ef273d7aba66c1fe49Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9500000000-bdfbb8ebac7cc39c109fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-4900000000-c8cd72f35bd649784220Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-38821631dfb02277d6c3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-9700000000-51928c0d4bc62764c9f7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-d8508cec5ab9c4fa613bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-e2d5c16fac94734642b2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-a9b34529b57bdf58535eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-5deab45e844bcc5e3446Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-6900000000-b196aadb51046d1f1020Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-ce5009210272401d6638Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-618b3cc1eed59ccc3b99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-4900000000-1fbfe2c6075249cbe24cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-a78e2c299cda871fbe8aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-c43cf8fb0c08dcee7170Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9500000000-e0ed704f1ca5a2d85dfeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-8900000000-88a7cdcedb00f1c89737Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-ee672429f5ee316aca64Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-98b8fa2ffea7082c691cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9500000000-bdfbb8ebac7cc39c109fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-9700000000-c895cfbb2aa6ad11de47Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-8900000000-5293646a192b2c06b019Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-fb1dbcd4ada4bd680243Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3900000000-874c79bd0efd38e588aeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-f87f9bc7646596cf110aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-48543bf0944cc96216c9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-a3721150e14d869e8987Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-0900000000-84bf136cd0f2cfc9cba1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-1900000000-af91ae89cbb89442dfe8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ldl-5900000000-04f9f37f54425a11c058Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-e23b2c329079cf43ca92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-781660bf28785e84c0a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lu-5900000000-39f7e35bea8128f26712Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-6900000000-56f1b5e4852b3f0e02cbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-9300000000-0f262b3c18ce15d81e15Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-926293c2f6ac4e0d6206Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-4cd0d6803306f5174da5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-1c1c0d30daee11b92bafNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-6a6c365117f09a6f85f1Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
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
727.0Log mg/kg[410:1300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
659Transfer PrintingTextiles, leather & furnishingsNot 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)0.155698
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)156.788
Click to view 3D structureGlutathione reductaseP70619Rattus norvegicusPredicted (SEA)0.155698
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)192.443
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)741.436
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)792.505
Click to view 3D structureG protein-coupled receptor kinase 5Q8VEB1Mus musculusPredicted (SEA)2.49118
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)1076.34
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)866.228
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1100.4
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)663.976
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)642.412
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)1643.4
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)541.986
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)1681.47
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1077.59
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)239.309
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)1661.22
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)247.327
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)86.0234
Click to view 3D structureAGAP002992-PAQ5TU56Anopheles gambiaePredicted (SEA)77.46
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)215.798
Click to view 3D structureTyR1H9TVJ1Chilo suppressalisPredicted (SEA)5.3716
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)2755.16
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)283.06
Concentrations
Not Available
External Links
DrugBank IDDB02114
HMDB IDHMDB0062481
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID43405
PubChem Compound ID7464
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11838430
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19836052
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21110068