You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:16 UTC
Update Date2019-07-23 06:06:12 UTC
HMDB IDHMDB0030345
Secondary Accession Numbers
  • HMDB30345
Metabolite Identification
Common Name6-Acetyl-1,2,3,4-tetrahydropyridine
Description6-Acetyl-1,2,3,4-tetrahydropyridine is found in cereals and cereal products. Responsible for mousy taint in wines. 6-Acetyl-1,2,3,4-tetrahydropyridine is a constituent of wheat, popcorn and bread aroma 6-Acetyl-2,3,4,5-tetrahydropyridine is a substituted tetrahydropyridine and a cyclic imine as well as a ketone. The compound exists in a chemical equilibrium with its tautomer 6-acetyl-1,2,3,4-tetrahydropyridine that differs only by the position of the double bond in the tetrahydropyridine ring:; 6-Acetyl-2,3,4,5-tetrahydropyridine, with the IUPAC name 1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone, is an aroma compound and flavor that gives baked goods such as white bread, pop corn, or tortillas their typical smell, together with its structural homolog 2-acetyl-1-pyrroline
Structure
Data?1563861972
Synonyms
ValueSource
1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanoneChEBI
1-(1,2,3,4-Tetrahydro-2-pyridinyl)ethanoneHMDB
2-Acetyl-3,4,5,6-tetrahydropyridineHMDB
2-Acetyl-D1-piperideineHMDB
2-Acetyl-D2-piperideineHMDB
Methyl 3,4,5,6-tetrahydro-2-pyridyl ketone, 8ciHMDB
Chemical FormulaC7H11NO
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
IUPAC Name1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one
Traditional Name1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone
CAS Registry Number27300-27-2
SMILES
CC(=O)C1=NCCCC1
InChI Identifier
InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3
InChI KeyGNZWXNKZMHJXNU-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Ketimine
  • Ketone
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

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 Solubility1.82 g/LALOGPS
logP0.82ALOGPS
logP1.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)18.43ChemAxon
pKa (Strongest Basic)3.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.99 m³·mol⁻¹ChemAxon
Polarizability13.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-826567f242939272bc78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-f2c3d6f0b94c2dc7ac2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9800000000-8f699797c50b755b0eb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-9000000000-c2ba7818e5c4277a5c6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-e79ba148a5c64b0b8b87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-94ffe14910ca0c82355bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-9200000000-d95d77ba41056a56224fSpectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB002189
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link6-Acetyl-2,3,4,5-tetrahydropyridine
METLIN IDNot Available
PubChem Compound520300
PDB IDNot Available
ChEBI ID59533
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .