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Showing Compound Ethoxyquin (FDB019147)

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 e 324 or santoquin, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review a significant number of articles have been published on Ethoxyquin.
CAS Number91-53-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinolineChEBI
1,2-Dihydro-2,2,4-trimethyl-6-quinolyl ethyl etherChEBI
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
Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolyl etherChEBI
SantoquinMeSH
6-ETMDQMeSH
6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinolineMeSH
(-)-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
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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0uk9-1980000000-25958a756414a66315472014-09-20View Spectrum
GC-MSEthoxyquin, 1 TMS, GC-MS Spectrumsplash10-00dj-2690000000-2b783a3c0e06c9476b86Spectrum
GC-MSEthoxyquin, non-derivatized, GC-MS Spectrumsplash10-00dj-2690000000-2b783a3c0e06c9476b86Spectrum
Predicted GC-MSEthoxyquin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fki-0920000000-e7b66012b60323079c3cSpectrum
Predicted GC-MSEthoxyquin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0090000000-a10faf6f2ad9a301d3282017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0090000000-4e661aa96345ca11a4dc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0970000000-95e3dd12809eada73bd02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0hmw-0910000000-30509ee0b909df1db28b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01wb-0900000000-ac750e6f3eb663d9dda42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01wb-0900000000-6ac6089762818c098d382017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-02aj-2900000000-8cf867953c6d56b1df7b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0159-4900000000-29f53200e56ee7740ec22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0159-8900000000-c30df52c0104a240a1652017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-0960000000-ea4a09ea32cff102e76c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-01vt-0910000000-8cc1fa05bcdbd09e32e92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-0190000000-fa3625e950af550b6d232021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-0090000000-3601351bc5c6b77367892021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-0090000000-494356038cb566f97b412021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-01wb-0900000000-7bd39873f18f852a57442021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-01wb-0900000000-04e5d011d9ab9b1526052021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 120V, Positivesplash10-02aj-2900000000-2060e3cd29f3dcc873842021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-0090000000-76c8d5edb3bd28e19bec2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-0980000000-bb83ab7a0c4f542d856d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-8be63631af40c6c4279a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1970000000-42c681d6c7c9f7b238fe2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-1900000000-dec276bdd56140e41f8b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-421634377cab228d85032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0980000000-26cd4b9aa32fdb7654882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-fade67d3785d3b8dac3b2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 50.18 MHz, CDCl3, experimental)Spectrum
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