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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:18 UTC
Update Date2019-01-11 19:38:43 UTC
HMDB IDHMDB0029733
Secondary Accession Numbers
  • HMDB29733
Metabolite Identification
Common Name2-Ethyl-5-methylthiophene
Description2-Ethyl-5-methylthiophene is found in animal foods. 2-Ethyl-5-methylthiophene is a maillard product. Organolepticpresent in cooked meat arom
Structure
Data?1547235523
Synonyms
ValueSource
2-Ethyl-5-methyl-thiopheneHMDB
2-Methyl-5-ethyl-thiopheneHMDB
Chemical FormulaC7H10S
Average Molecular Weight126.219
Monoisotopic Molecular Weight126.05032101
IUPAC Name2-ethyl-5-methylthiophene
Traditional Name2-ethyl-5-methylthiophene
CAS Registry Number40323-88-4
SMILES
CCC1=CC=C(C)S1
InChI Identifier
InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
InChI KeyVOIVNYVBGCJFRW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub Class2,5-disubstituted thiophenes
Direct Parent2,5-disubstituted thiophenes
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.48ALOGPS
logP3.49ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.8 m³·mol⁻¹ChemAxon
Polarizability14.73 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-5900000000-7901b393cd77af5763d9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-4a96c1063a09639de1f7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-8fe0a105abe286691b22JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-9100000000-d25f7e781af3ce4bbf90JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-03285e3f3b848d017aeeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-c07ac4be9e1174574f54JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9000000000-65b0f9b80abea4bfd70bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000929
KNApSAcK IDNot Available
Chemspider ID454439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520990
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .