Record Information
Version1.0
Creation date2010-04-08 22:14:10 UTC
Update date2018-05-29 01:40:38 UTC
Primary IDFDB019147
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthoxyquin
DescriptionEthoxyquin, also known as santoflex or santoquin, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Ethoxyquin is a very strong basic compound (based on its pKa). Ethoxyquin is a potentially toxic compound.
CAS Number91-53-2
Structure
Thumb
Synonyms
SynonymSource
1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinolineChEBI
1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinolineChEBI
2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinolineChEBI
6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinolineChEBI
e 324ChEBI
e324ChEBI
EthoxyquineChEBI
Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl etherChEBI
(-)-LobelineHMDB
2,2, 4-Trimethyl-6-ethoxy-1,2-dihydroquinolineHMDB
6-(Ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinolineHMDB
6-Ethoxy-1, 2-dihydro-2,2,4-trimethylquinolineHMDB
6-Ethoxy-1,2-dihydro-2,2,4-trimethyl-quinolineHMDB
6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline, 9ci, 8ciHMDB
6-Ethoxy-2,2,4-trimethyl-1, 2-dihydroquinolineHMDB
6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinolineHMDB
6-ETMDQHMDB
Alterungsschutzmittel ecHMDB
Antage awHMDB
Antioxidant ecHMDB
AntoxHMDB
Aries antoxHMDB
Dawe'S nutrigardHMDB
EMQHMDB
EQHMDB
EthoxychinHMDB
LobelineHMDB
NiflexHMDB
Niflex DHMDB
Nix-scaldHMDB
Nocrac awHMDB
Nocrack awHMDB
Permanax 103HMDB
PolyflexHMDB
Quinol edHMDB
SantoflexHMDB
Santoflex aHMDB
Santoflex awHMDB
SantoquinHMDB
SantoquineHMDB
SantoquineqHMDB
Stop-scaldHMDB
(-)-lobelinebiospider
6-(ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinolinebiospider
6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline, 9CI, 8CIdb_source
Dawe's nutrigardbiospider
Ethoxyquindb_source
Ethoxyquin [iso]biospider
Niflex dbiospider
Quinoline, 6-ethoxy-1, 2-dihydro-2,2,4-trimethyl-biospider
Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl-biospider
Santoquine (van)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP4.01ALOGPS
logP3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.68 m³·mol⁻¹ChemAxon
Polarizability25.93 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H19NO
IUPAC name6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline
InChI IdentifierInChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
InChI KeyDECIPOUIJURFOJ-UHFFFAOYSA-N
Isomeric SMILESCCOC1=CC2=C(NC(C)(C)C=C2C)C=C1
Average Molecular Weight217.3068
Monoisotopic Molecular Weight217.146664235
Classification
Description belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Alkyl aryl ether
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Ether
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.38%; H 8.81%; N 6.45%; O 7.36%DFC
Melting PointNot Available
Boiling PointBp2 123-125°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 1.03DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-00dj-2690000000-2b783a3c0e06c9476b86JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dj-2690000000-2b783a3c0e06c9476b86JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fki-0920000000-e7b66012b60323079c3cJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0090000000-a10faf6f2ad9a301d328JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0090000000-4e661aa96345ca11a4dcJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0970000000-95e3dd12809eada73bd0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0hmw-0910000000-30509ee0b909df1db28bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01wb-0900000000-ac750e6f3eb663d9dda4JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01wb-0900000000-6ac6089762818c098d38JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-02aj-2900000000-8cf867953c6d56b1df7bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0159-4900000000-29f53200e56ee7740ec2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0159-8900000000-c30df52c0104a240a165JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-8be63631af40c6c4279aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1970000000-42c681d6c7c9f7b238feJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-1900000000-dec276bdd56140e41f8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-421634377cab228d8503JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0980000000-26cd4b9aa32fdb765488JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-fade67d3785d3b8dac3bJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0uk9-1980000000-25958a756414a6631547JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID3177
ChEMBL IDCHEMBL172064
KEGG Compound IDC07475
Pubchem Compound ID3293
Pubchem Substance IDNot Available
ChEBI ID48723
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39531
CRC / DFC (Dictionary of Food Compounds) IDMBX35-F:LRZ54-R
EAFUS ID1128
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference