| Common Name |
2-Methylpiperidine
| Description |
2-Methylpiperidine is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methylpiperidine belongs to the family of Piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32416 (2-Methylpiperidine)
| Synonyms |
| Value |
Source |
2-Methyl-piperidineChEMBL
(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
| Chemical Formlia |
C6H13N
| Average Molecliar Weight |
99.1741
| Monoisotopic Molecliar Weight |
99.104799421
| IUPAC Name |
2-methylpiperidine
| Traditional Name |
2-methylpiperidine
| CAS Registry Number |
109-05-7
| SMILES |
CC1CCCCN1
| InChI Identifier |
InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
| InChI Key |
NNWUEBIEOFQMSS-UHFFFAOYSA-N
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility64.3 mg/mLALOGPS
logP1.14ALOGPS
logP1.07ChemAxon
logS-0.19ALOGPS
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.25 m3·mol-1ChemAxon
Polarizability12.5 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-0udi-1900000000-e1ee3fdd7a45a23509b8View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0udi-7900000000-677f1e9200c807429b52View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-052f-9000000000-eecc9723fcf484807dd4View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-0udi-1900000000-e1ee3fdd7a45a23509b8View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0udi-7900000000-677f1e9200c807429b52View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-052f-9000000000-eecc9723fcf484807dd4View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0002-9000000000-817b5c5353afbab45d3bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0002-9000000000-c76139dd48708e76d844View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-001i-9000000000-59412ba40f71aaf7bb59View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0002-9000000000-817b5c5353afbab45d3bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0002-9000000000-c76139dd48708e76d844View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-001i-9000000000-59412ba40f71aaf7bb59View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB009857
| KNApSAcK ID |
Not Available
| Chemspider ID |
7686
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32416
| Metagene Link |
HMDB32416
| METLIN ID |
Not Available
| PubChem Compound |
7974
| PDB ID |
Not Available
| ChEBI ID |
535978
Product: GSK269962A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 8171020
