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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:14 UTC
Update Date2023-02-21 17:21:55 UTC
HMDB IDHMDB0032334
Secondary Accession Numbers
  • HMDB32334
Metabolite Identification
Common Name1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
Description1-(3-Hydroxy-5-methyl-2-thienyl)ethanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone.
Structure
Data?1677000115
SynonymsNot Available
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-(3-hydroxy-5-methylthiophen-2-yl)ethan-1-one
Traditional Name1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
CAS Registry Number133860-42-1
SMILES
CC(=O)C1=C(O)C=C(C)S1
InChI Identifier
InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
InChI KeyIOOPSZCABYNBDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • 2,3,5-trisubstituted thiophene
  • Heteroaromatic compound
  • Vinylogous acid
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point73.00 to 76.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point268.00 to 269.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.473 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.02 g/LALOGPS
logP1.86ALOGPS
logP2.44ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.06ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability15.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.40631661259
DarkChem[M-H]-130.1931661259
DeepCCS[M+H]+138.18530932474
DeepCCS[M-H]-135.65930932474
DeepCCS[M-2H]-171.29530932474
DeepCCS[M+Na]+146.30630932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-133.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(3-Hydroxy-5-methyl-2-thienyl)ethanoneCC(=O)C1=C(O)C=C(C)S12212.3Standard polar33892256
1-(3-Hydroxy-5-methyl-2-thienyl)ethanoneCC(=O)C1=C(O)C=C(C)S11330.4Standard non polar33892256
1-(3-Hydroxy-5-methyl-2-thienyl)ethanoneCC(=O)C1=C(O)C=C(C)S11314.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone,1TMS,isomer #1CC(=O)C1=C(O[Si](C)(C)C)C=C(C)S11437.7Semi standard non polar33892256
1-(3-Hydroxy-5-methyl-2-thienyl)ethanone,1TBDMS,isomer #1CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)S11689.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-07bf-9800000000-39315763ecbd9e3803ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone GC-MS (1 TMS) - 70eV, Positivesplash10-0229-9650000000-e5370ca4d6bc6183ca472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Positive-QTOFsplash10-0a4r-0900000000-c11f4b772a80086416312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Positive-QTOFsplash10-0a4i-0900000000-4343f99b4ec5b9704da92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Positive-QTOFsplash10-014i-9000000000-8c8ceb83db3e611810c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Negative-QTOFsplash10-08fr-0900000000-afd5002609bd6cacc1b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Negative-QTOFsplash10-03di-1900000000-b1040ad9b683487e2b252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Negative-QTOFsplash10-000i-9200000000-86a5d4481bc2f874a72b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Positive-QTOFsplash10-0a4l-3900000000-ef8750a0775dd576cab72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Positive-QTOFsplash10-0006-9000000000-4795a450b53917b7741c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Positive-QTOFsplash10-0006-9000000000-df38ede12a86de84a0822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 10V, Negative-QTOFsplash10-03di-0900000000-2122c70b577618c2a79a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 20V, Negative-QTOFsplash10-06ri-5900000000-34e25513e1eb1ef29cc62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone 40V, Negative-QTOFsplash10-01w3-9200000000-1cafe09acc6a98106e742021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FooDB IDFDB009607
KNApSAcK IDNot Available
Chemspider ID21105919
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14837639
PDB IDNot Available
ChEBI ID173664
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .