DEET | C12H17NO - ChemSpider

Structure, properties, spectra, suppliers and links for: DEET, Diethyltoluamide, 134-62-3, ... ChemSpider 2D Image | DEET | C12H17NO ... DEET [Wiki]. Jumptomaincontent Jumptositenav Home Aboutus Membership&professionalcommunity Campaigning&outreach Journals,books&databases Teaching&learning News&events Locations&contacts FormedicalinformationrelatingtoCovid-19,pleaseconsulttheWorldHealthOrganisationorlocalhealthcareprovision. Simple Structure Advanced History Commenton thisrecord 3D DEET MolecularFormulaC12H17NO Averagemass191.270Da Monoisotopicmass191.131012Da ChemSpiderID4133 Moredetails: Systematicname N,N-Diethyl-3-methylbenzamide SMILES CCN(CC)C(=O)c1cccc(c1)C CopyCopied Std.InChi InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CopyCopied Std.InChIKey MMOXZBCLCQITDF-UHFFFAOYSA-N CopyCopied Citethisrecord CSID:4133,http://www.chemspider.com/Chemical-Structure.4133.html(accessed15:51,Jul12,2022) CopyCopied Featureddatasource NamesNames Properties Searches Spectra Vendors Articles More More Searches Spectra Vendors Articles Wikipedia CrystalCIFs MeSH PharmaLinks SimBioSysLASSO DataSources Curation NamesandSynonymsDatabaseID(s) ValidatedbyExperts,ValidatedbyUsers,Non-Validated,RemovedbyUsers DEET [Wiki] 134-62-3 [RN] 205-149-7 [EINECS] 3-Methyl-N,N-diethylbenzamide 94271-03-1 [RN] Benzamide,N,N-diethyl-3-methyl- [ACD/IndexName] DETA diethyltoluamide Diethyl-m-toluamide Diethyltoluamide [BAN] [INN] [USAN] [USP] [Wiki] More... Diethyltoluamidum [Latin] Dietiltoluamida [Spanish] [INN] MFCD00009046 [MDLnumber] m-Toluicaciddiethylamide N,NDiethyltoluamide N,N-Diethyl-3-methylbenzamid [German] [ACD/IUPACName] N,N-diethyl-3-methyl-benzamide N,N-Diethyl-3-methylbenzamide [ACD/IUPACName] N,N-Diéthyl-3-méthylbenzamide [French] [ACD/IUPACName] N,N-Diethyl-3-methylbenzolcarboxamid N,N-Diethyl-meta-toluamide N,N-Diethyl-m-methylbenzamide N,N-Diethyl-m-toluamide N,N-Diethyl-m-toluamide(DEET) N,N-Diethyltoluamide 1215576-01-4 [RN] 1219799-37-7 [RN] 17112-82-2 [RN] 2,3-Diethyl-6-methylbenzamide [ACD/IUPACName] 203-865-4 [EINECS] 3-METHYLBENZOICACIDDIETHYLAMIDE 4-09-00-01716 [Beilstein] 4-09-00-01716(BeilsteinHandbookReference) [Beilstein] 56-53-1 [RN] AminceneC140 AminceneC-EM Autan Baker'sAntifol Benzamide,N,N-diethyl-3-methyl- Benzamide,N,N-bis(2-hydroxyethyl)-3-methyl- [ACD/IndexName] BepperDET DE3 DEET-d10 DEET-d7 Delphene DET DET(insectrepellant) Detamide Dieltamid Diethyltoluamide;N,N-Diethyl-m-toluamide diethyltoluamidum dietiltoluamida DS-13831 Flypel m-Delphene M-Det m-DETA Metadelphene MGK m-Toluamide,N,N-diethyl- Muscol N,NDiethylmtoluamide N,N-diethyl(3-methylphenyl)carboxamide N,N-Diethyl-2,5-dimethylbenzamide [ACD/IUPACName] N,N-Diethyl-3-Methyl-d3-benzaMide--d4 N,N-diethyl-N-toluamide N-DETA n-toluicaciddiethylamide R209 R209 R-209 Repel WLN:2N2&VRC1 待乙妥 [Chinese] Less... ValidatedbyExperts,ValidatedbyUsers,Non-Validated,RemovedbyUsers 6685 [DBID] ENT20218 [DBID] FB0C1XZV4Y [DBID] XS3675000 [DBID] 32570_FLUKA [DBID] 36542_RIEDEL [DBID] 442541_SUPELCO [DBID] A.I.3-22542 [DBID] AI3-22542 [DBID] AI3-22542 [DBID] More... AIDS167532 [DBID] AIDS-167532 [DBID] BRN2046711 [DBID] BRN4819111 [DBID] C10935 [DBID] CaswellNo.346 [DBID] CCRIS6018 [DBID] D003671 [DBID] D02379 [DBID] D100951_ALDRICH [DBID] DETA-20 [DBID] DivK1c_000157 [DBID] ENT20,218 [DBID] ENT22542 [DBID] EPAPesticideChemicalCode080301 [DBID] HSDB1582 [DBID] IDI1_000157 [DBID] KBio1_000157 [DBID] KBio2_002546 [DBID] KBio2_005114 [DBID] KBio2_007682 [DBID] KBioGR_000798 [DBID] KBioSS_002555 [DBID] NCGC00091219-01 [DBID] NCGC00091219-02 [DBID] NCGC00091219-03 [DBID] NINDS_000157 [DBID] NND318 [DBID] NSC33840 [DBID] NSC33840 [DBID] Pharmakon1600-01601020 [DBID] PS902_SUPELCO [DBID] SPBio_001084 [DBID] Spectrum_001989 [DBID] SPECTRUM1601020 [DBID] Spectrum2_001072 [DBID] Spectrum4_000439 [DBID] Spectrum5_002076 [DBID] ST5406384 [DBID] TJN318 [DBID] UNII:FB0C1XZV4Y [DBID] UNII-FB0C1XZV4Y [DBID] ZINC00001291 [DBID] Less... ExperimentaldataPredicted-ACD/LabsPredicted-EPISuitePredicted-ChemAxonPredicted-Mcule ExperimentalPhysico-chemicalProperties ExperimentalMeltingPoint: -45°COUChemicalSafetyData(Nolongerupdated)Moredetails -45°CJean-ClaudeBradleyOpenMeltingPointDataset15949,21722 ExperimentalBoilingPoint: 110-112degC/1mm(344.7419-347.8577°C/760mmHg) AlfaAesar 285°COUChemicalSafetyData(Nolongerupdated)Moredetails 110-112°C/1mm(344.7419-347.8577°C/760mmHg) AlfaAesarA17486 111°CCaymanChemical(old)CM248944 111°CChemenuCM248944 111°C/1mmHg(346.2998°C/760mmHg) Sigma-AldrichUSP-1197007 160°C/19mmHg(308.4088°C/760mmHg) Sigma-AldrichUSP-1197007 ExperimentalFlashPoint: 145°CAlfaAesar 155°COUChemicalSafetyData(Nolongerupdated)Moredetails 145°CAlfaAesar 95°CBiosynthQ-200985 145°F(62.7778°C) AlfaAesarA17486 230°CLabNetwork(old)LN00220149 ExperimentalRefractionIndex: 1.523AlfaAesarA17486 1.523Sigma-AldrichUSP-1197007 ExperimentalSolubility: 10mMinDMSOMedChemExpresshttp://www.medchemexpress.com/Lobeline-hydrochloride.html,HY-B0978 ExperimentalDensity: 0.998g/mLBiosynthQ-200985 0.997g/mLAlfaAesarA17486 95g/mLBiosynthQ-200985 Miscellaneous Appearance: colourlessliquidOUChemicalSafetyData(Nolongerupdated)Moredetails Stability: Stable.Combustible.Incompatiblewithstrongoxidizingagents,strongacids,strongbases.Hydrolyzesslowlyinwater.OUChemicalSafetyData(Nolongerupdated)Moredetails Toxicity: OrganicCompound;Amine;Amide;Ester;HouseholdToxin;SyntheticCompound;InsectRepellentToxin,Toxin-TargetDatabaseT3D3827 ORL-RATLD501950mgkg-1,SKN-RBTLD503180mgkg-1OUChemicalSafetyData(Nolongerupdated)Moredetails Safety: 22-36/38-52/53AlfaAesarA17486 61AlfaAesarA17486 GHS07BiosynthQ-200985 H302;H315;H319;H412BiosynthQ-200985 H302-H315-H319-H412AlfaAesarA17486 P273;P305+P351+P338BiosynthQ-200985 P280-P273-P305+P351+P338-P362-P301+P312-P501aAlfaAesarA17486 Safetyglasses,gloves,adequateventilation.OUChemicalSafetyData(Nolongerupdated)Moredetails WarningAlfaAesarA17486 WarningBiosynthQ-200985 WARNING:Irritatesskinandeyes,harmfulifswallowedAlfaAesarA17486 TargetOrgans: AChEinhibitorTargetMolT0731 ChemicalClass: Amonocarboxylicacidamideresultingfromtheformalcondensationofthecarboxygroupofm-toluicacidwiththenitrogenofdiethylamine.Itisthemostwidelyusedinsectrepellentwor ldwide.ChEBICHEBI:7071 Amonocarboxylicacidamideresultingfromtheformalcondensationofthecarboxygroupofm-toluicacidwiththenitrogenofdiethylamine.FirstdevelopedbytheU.S.Armyin1946forus;ebymilita rypersonnelininsect-infestedareas,itisthemostwidelyusedinsectrepellentworldwide.ChEBIhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7071 CompoundSource: synthetic;DEETMicrosource [01601020] synthetic;DEET;Microsource [01601020] BioActivity: AChETargetMolT0731 Anti-infectionMedChemExpressHY-B0978 Anti-infection;MedChemExpressHY-B0978 AntiparasiticMedChemExpressHY-B0978 DEETisthemostcommonactiveingredientininsectrepellents.MedChemExpresshttp://www.medchemexpress.com/Lobeline-hydrochloride.html,HY-B0978 DEETisthemostcommonactiveingredientininsectrepellents.Itisintendedtoprovideprotectionagainstmosquitoes,ticks,fleas,chiggers,leeches,andmanyotherbitinginsects.MedChemExpressHY-B0978 NeuroscienceTargetMolT0731 GasChromatography RetentionIndex(Kovats): 1505(estimatedwitherror:83)NISTSpectramainlib_232629,replib_125579,replib_246118,replib_71133 1571(Programtype:Isothermal;Col...(showmore)umnclass:Standardnon-polar;Columnlength:1.5m;Columntype:Packed;CASno:134623;Activephase:SE-30;Carriergas:He;Substrate:ChromosorbGHP(80-100mesh);Datatype:KovatsRI;Authors:Ramsey,J.D.;Lee,T.D.;Osselton,M.D.;Moffat,A.C.,Gas-liquidchromatographicretentionindicesof296non-drugsubstancesonSE-30orOV-1likelytobeencounteredintoxicologicalanalyses,J.Chromatogr.,184,1980,185-206.)NISTSpectranistri RetentionIndex(Lee): 269.36(Programtype:Ramp;Columncl...(showmore)ass:Standardnon-polar;Columntype:Capillary;CASno:134623;Activephase:MethylSilicone;Datatype:LeeRI;Authors:Eckel,W.P.;Ross,B.;Isensee,R.K.,Pentobarbitalfoundingroundwater,GroundWater,31(5),1993,801-804.)NISTSpectranistri RetentionIndex(NormalAlkane): 1583(Programtype:Ramp;Columncl...(showmore)ass:Standardnon-polar;Columntype:Other;CASno:134623;Activephase:MethylSilicone;Datatype:NormalalkaneRI;Authors:Ardrey,R.E.;Moffat,A.C.,Gas-liquidchromatographicretentionindicesof1318substancesoftoxicologicalinterestonSE-30orOV-1stationaryphase,J.Chromatogr.,220,1981,195-252.)NISTSpectranistri PredicteddataisgeneratedusingtheACD/LabsPerceptaPlatform-PhysChemModule Density: 1.0±0.1g/cm3 BoilingPoint: 297.5±0.0°Cat760mmHg VapourPressure: 0.0±0.6mmHgat25°C EnthalpyofVaporization: 53.7±3.0kJ/mol FlashPoint: 141.7±13.3°C IndexofRefraction: 1.517 MolarRefractivity: 58.7±0.3cm3 #Hbondacceptors: 2 #Hbonddonors: 0 #FreelyRotatingBonds: 3 #Ruleof5Violations: 0 ACD/LogP: 1.96 ACD/LogD(pH5.5): 2.24 ACD/BCF(pH5.5): 29.49 ACD/KOC(pH5.5): 392.24 ACD/LogD(pH7.4): 2.24 ACD/BCF(pH7.4): 29.49 ACD/KOC(pH7.4): 392.24 PolarSurfaceArea: 20Å2 Polarizability: 23.3±0.510-24cm3 SurfaceTension: 36.0±3.0dyne/cm MolarVolume: 194.0±3.0cm3 PredicteddataisgeneratedusingtheUSEnvironmentalProtectionAgency’sEPISuite™ LogOctanol-WaterPartitionCoef(SRC): LogKow(KOWWINv1.67estimate)=2.26 LogKow(Exper.databasematch)=2.18 Exper.Ref:Sangster(1993) BoilingPt,MeltingPt,VaporPressureEstimations(MPBPWINv1.42): BoilingPt(degC):308.11(AdaptedStein&Brownmethod) MeltingPt(degC):85.69(MeanorWeightedMP) VP(mmHg,25degC):0.00331(ModifiedGrainmethod) MP(expdatabase):-45degC BP(expdatabase):290degC VP(expdatabase):2.00E-03mmHgat25degC WaterSolubilityEstimatefromLogKow(WSKOWv1.41): WaterSolubilityat25degC(mg/L):666 logKowused:2.18(expkowdatabase) no-meltingptequationused WaterSolEstimatefromFragments: WatSol(v1.01est)=173.52mg/L ECOSARClassProgram(ECOSARv0.99h): Class(es)found: NeutralOrganics HenrysLawConstant(25degC)[HENRYWINv3.10]: BondMethod:2.08E-008atm-m3/mole GroupMethod:Incomplete HenrysLC[VP/WSolestimateusingEPIvalues]:1.251E-006atm-m3/mole LogOctanol-AirPartitionCoefficient(25degC)[KOAWINv1.10]: LogKowused:2.18(expdatabase) LogKawused:-6.070(HenryWinest) LogKoa(KOAWINv1.10estimate):8.250 LogKoa(experimentaldatabase):None ProbabilityofRapidBiodegradation(BIOWINv4.10): Biowin1(LinearModel):0.9213 Biowin2(Non-LinearModel):0.9724 ExpertSurveyBiodegradationResults: Biowin3(UltimateSurveyModel):2.6474(weeks-months) Biowin4(PrimarySurveyModel):3.7087(days-weeks) MITIBiodegradationProbability: Biowin5(MITILinearModel):0.4437 Biowin6(MITINon-LinearModel):0.3954 AnaerobicBiodegradationProbability: Biowin7(AnaerobicLinearModel):-0.5924 ReadyBiodegradabilityPrediction:NO HydrocarbonBiodegradation(BioHCwinv1.01): Structureincompatiblewithcurrentestimationmethod! Sorptiontoaerosols(25DecC)[AEROWINv1.00]: Vaporpressure(liquid/subcooled):0.267Pa(0.002mmHg) LogKoa(Koawinest):8.250 Kp(particle/gaspartitioncoef.(m3/ug)): Mackaymodel:1.13E-005 Octanol/air(Koa)model:4.37E-005 Fractionsorbedtoairborneparticulates(phi): Junge-Pankowmodel:0.000406 Mackaymodel:0.000899 Octanol/air(Koa)model:0.00348 AtmosphericOxidation(25degC)[AopWinv1.92]: HydroxylRadicalsReaction: OVERALLOHRateConstant=25.3083E-12cm3/molecule-sec Half-Life=0.423Days(12-hrday;1.5E6OH/cm3) Half-Life=5.072Hrs OzoneReaction: NoOzoneReactionEstimation Fractionsorbedtoairborneparticulates(phi):0.000653(Junge,Mackay) Note:thesorbedfractionmayberesistanttoatmosphericoxidation SoilAdsorptionCoefficient(PCKOCWINv1.66): Koc:536.6 LogKoc:2.730 AqueousBase/Acid-CatalyzedHydrolysis(25degC)[HYDROWINv1.67]: RateconstantscanNOTbeestimatedforthisstructure! BioaccumulationEstimatesfromLogKow(BCFWINv2.17): LogBCFfromregression-basedmethod=0.979(BCF=9.519) logKowused:2.18(expkowdatabase) VolatilizationfromWater: HenryLC:2.08E-008atm-m3/mole(estimatedbyBondSARMethod) Half-LifefromModelRiver:3.893E+004hours(1622days) Half-LifefromModelLake:4.248E+005hours(1.77E+004days) RemovalInWastewaterTreatment: Totalremoval:2.45percent Totalbiodegradation:0.10percent Totalsludgeadsorption:2.35percent TotaltoAir:0.00percent (using10000hrBioP,A,S) LevelIIIFugacityModel: MassAmountHalf-LifeEmissions (percent)(hr)(kg/hr) Air0.13610.11000 Water22.19001000 Soil77.71.8e+0031000 Sediment0.1088.1e+0030 PersistenceTime:1.26e+003hr ClicktopredictpropertiesontheChemicalizesite 1-ClickDocking 1-ClickScaffoldHop SearchChemSpider: Compoundswiththesamemolecularformula Compoundswiththesameskeleton Usethismoleculeinastructuresearch SearchGoogle: SearchGoogleScholar(bysynonym) SearchGoogleforexactstructure SearchGoogleforstructureswithsameskeleton Patents PersonalCollections PublicationorMagazineArticle Web-basedArticle(blogorcommentary) AvailableChemicalsDatabases BiologicalProperties ChemicalReactions ChemicalSafetyData DrugsorCompoundsinDevelopment ImagingAgents InformationAggregators JournalPublishersviaMeSH Ligand/binding/crystalStructureDatabases MetabolicPathways MolecularLibrariesScreeningCenterNetwork NaturalProducts NIHSubstanceRepository PhysicalProperties(includingSAR/QSARdatabases) Protein3DStructures SpectroscopyDatabases SubstanceVendors TheoreticalProperties Toxicology/EnvironmentalDatabases VirtualLibrary Links&ReferenceRSCJournalsRSCBooksPubMedMeSHLiterature Add Add Advertisement Advertisement Spotlight Advertisement