Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2017-04-03 04:52:15 UTC
Primary IDFDB013459
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2,3,4-Tetrahydro-6-propanoylpyridine
Description1,2,3,4-Tetrahydro-6-propanoylpyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review very few articles have been published on 1,2,3,4-Tetrahydro-6-propanoylpyridine.
CAS Number92-94-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility45 g/LALOGPS
logP1.37ALOGPS
logP1.2ChemAxon
logS-0.49ALOGPS
pKa (Strongest Basic)4.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.41 m³·mol⁻¹ChemAxon
Polarizability15.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H13NO
IUPAC name1-(1,4,5,6-tetrahydropyridin-2-yl)propan-1-one
InChI IdentifierInChI=1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3
InChI KeyDOGZYNACXGUDFW-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1=CCCCN1
Average Molecular Weight139.1949
Monoisotopic Molecular Weight139.099714043
Classification
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Alpha-aminoketone
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2,3,4-Tetrahydro-6-propanoylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9200000000-ebb65ca3c85872948c59Spectrum
Predicted GC-MS1,2,3,4-Tetrahydro-6-propanoylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-f0f6e635a9c4d0245c402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9x-9400000000-92445c334179d016e9d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9000000000-74410c0b702aeb51be762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b24abaf0417e204e3a5c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-3992149481eb41cee87a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008c-9200000000-405101a6ab3356a464df2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c2350acc2fbeea0e8aec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-9300000000-6b3a107d4be21e42ed002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9000000000-b31180f105831b9616992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-8a9fb10cb912f8d09b842021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-8900000000-7a2f6432bbf8a97a521b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9100000000-af3e57909ade828678752021-09-22View Spectrum
NMRNot Available
ChemSpider ID455987
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID522742
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34884
CRC / DFC (Dictionary of Food Compounds) IDJCO58-V:JCO58-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