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Showing Compound 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene (FDB012863)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2019-11-26 03:07:46 UTC
Primary IDFDB012863
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene
Description5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Thus, 5-(4-acetoxy-1-butynyl)-2,2'-bithiophene is considered to be an oxygenated hydrocarbon. 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene has been detected, but not quantified in, herbs and spices. This could make 5-(4-acetoxy-1-butynyl)-2,2'-bithiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene.
CAS Number1219-28-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP4.61ALOGPS
logP3.74ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.11 m³·mol⁻¹ChemAxon
Polarizability30.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H12O2S2
IUPAC name4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate
InChI IdentifierInChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
InChI KeyKHPAKGUGOFYJNA-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCC#CC1=CC=C(S1)C1=CC=CS1
Average Molecular Weight276.374
Monoisotopic Molecular Weight276.027871008
Classification
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9230000000-554b2fbe8c3c6cedd8bdSpectrum
Predicted GC-MS5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-1090000000-cdc8c3dbbc7d5b9171292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3690000000-83993ad838519da6972b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9520000000-b3a5619ce781b4bfb35b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4190000000-ce9b14e688d25f54633b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9130000000-50b68e71c9ad3db4f15b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-b8979ecd0ba33b4f511f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0090000000-72e87881f01aad83c6362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-460a71401789276498a72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f77-0930000000-2afc7e22a584cd5e504c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1090000000-5993b5eb3c52930c57d62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-b80b91c07d0f1b7f348c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1590000000-3573fc31cccca9dd55572021-09-24View Spectrum
NMRNot Available
ChemSpider ID389319
ChEMBL IDNot Available
KEGG Compound IDC04485
Pubchem Compound ID440356
Pubchem Substance IDNot Available
ChEBI ID17181
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34454
CRC / DFC (Dictionary of Food Compounds) IDHMN87-U:HMN88-V
EAFUS IDNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference