Record Information
Version1.0
Creation date2010-04-08 22:08:50 UTC
Update date2018-05-28 23:26:04 UTC
Primary IDFDB009857
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpiperidine
DescriptionIt is used as a food additive .
CAS Number109-05-7
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-piperidineHMDB
(S)-(+)-2-MethylpiperidineHMDB
2-PipecolineHMDB
2-Pipecoline (8ci)HMDB
alpha -MethylpiperidineHMDB
alpha -PipecolinHMDB
alpha -PipecolineHMDB
alpha-MethylpiperidineHMDB
alpha-PipecolinHMDB
alpha-PipecolineHMDB
D-alpha-PipecolineHMDB
Pipecoline, alphaHMDB
PipicolineHMDB
2-Methylpiperidine hydrochlorideMeSH
2-Methylpiperidine, (+-)-isomerMeSH
α-methylpiperidinebiospider
α-pipecolinbiospider
α-pipecolinebiospider
2-Pipecoline (8CI)biospider
Alpha-methylpiperidinebiospider
Alpha-pipecolinbiospider
Alpha-pipecolinebiospider
D-alpha-pipecolinebiospider
Pipecoline, αbiospider
Piperidine, 2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility64.3 g/LALOGPS
logP1.14ALOGPS
logP1.07ChemAxon
logS-0.19ALOGPS
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.25 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H13N
IUPAC name2-methylpiperidine
InChI IdentifierInChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
InChI KeyNNWUEBIEOFQMSS-UHFFFAOYSA-N
Isomeric SMILESCC1CCCCN1
Average Molecular Weight99.1741
Monoisotopic Molecular Weight99.104799421
Classification
Description belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 120 oC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKa11.1
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-1da129fe173c45ef9d0dView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000j-9000000000-f6cd5eecf7ee9960906dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-1da129fe173c45ef9d0dView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000j-9000000000-f6cd5eecf7ee9960906dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ai-9000000000-ab73507f916f2a1584e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-e1ee3fdd7a45a23509b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-7900000000-677f1e9200c807429b52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-eecc9723fcf484807dd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-e1ee3fdd7a45a23509b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-7900000000-677f1e9200c807429b52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-eecc9723fcf484807dd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-817b5c5353afbab45d3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-c76139dd48708e76d844View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-59412ba40f71aaf7bb59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-817b5c5353afbab45d3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-c76139dd48708e76d844View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-59412ba40f71aaf7bb59View in MoNA
ChemSpider ID7686
ChEMBL IDCHEMBL21454
KEGG Compound IDNot Available
Pubchem Compound ID7974
Pubchem Substance IDNot Available
ChEBI ID535978
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32416
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2474
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1108251
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
amine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
seafood
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
taco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference