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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:13 UTC
Update Date2021-10-13 06:23:13 UTC
HMDB IDHMDB0032329
Secondary Accession Numbers
  • HMDB32329
Metabolite Identification
Common Name2-Hexylthiophene
Description2-Hexylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review a significant number of articles have been published on 2-Hexylthiophene.
Structure
Data?1563862250
Synonyms
ValueSource
2-Hexyl-thiopheneHMDB
2-N-HexylthiopheneHMDB
Chemical FormulaC10H16S
Average Molecular Weight168.299
Monoisotopic Molecular Weight168.097271202
IUPAC Name2-hexylthiophene
Traditional Name2-hexylthiophene
CAS Registry Number18794-77-9
SMILES
CCCCCCC1=CC=CS1
InChI Identifier
InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
InChI KeyQZVHYFUVMQIGGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point41.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.83 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.791 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP10(4.88) g/LALOGPS
logP10(4.62) g/LChemAxon
logS10(-3.7) g/LALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.15 m³·mol⁻¹ChemAxon
Polarizability20.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.75331661259
DarkChem[M-H]-134.2931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexylthiophene EI-B (Non-derivatized)splash10-0002-9200000000-d7124f84ce2fcff5ade02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexylthiophene EI-B (Non-derivatized)splash10-0002-9200000000-d7124f84ce2fcff5ade02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-9300000000-1b06cce27f47d986f02f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylthiophene 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 - 2-Hexylthiophene 10V, Positive-QTOFsplash10-014i-1900000000-07616a97496adcb854822016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 20V, Positive-QTOFsplash10-014r-9700000000-b7ca39f604144c773f5e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 40V, Positive-QTOFsplash10-052f-9000000000-89703a7fda7b0a4544592016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 10V, Negative-QTOFsplash10-014i-0900000000-c603c0da2642b2f69f1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 20V, Negative-QTOFsplash10-014i-1900000000-255eb1cf5584a80f7a142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 40V, Negative-QTOFsplash10-0a4i-9100000000-a630798a5f8e27ed9e482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 10V, Positive-QTOFsplash10-00kb-9500000000-9f270b75423fbebb3c052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 20V, Positive-QTOFsplash10-052g-9200000000-8bae5257dd99340eea992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 40V, Positive-QTOFsplash10-0005-9100000000-0fa0e9ceea5897ade3db2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 10V, Negative-QTOFsplash10-014i-0900000000-05891bbcf9abd5539af12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 20V, Negative-QTOFsplash10-0159-5900000000-96df39f55927acbbaa8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylthiophene 40V, Negative-QTOFsplash10-001j-9100000000-74b7981244708c310b002021-09-24Wishart LabView Spectrum
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
FooDB IDFDB009582
KNApSAcK IDNot Available
Chemspider ID79205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87793
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1044761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .