Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:14 UTC |
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Update date | 2020-02-24 19:10:25 UTC |
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Primary ID | FDB002120 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-2-Propylpiperidine |
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Description | (S)-2-Propylpiperidine belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus (S)-2-Propylpiperidine has been detected, but not quantified in, black elderberries (Sambucus nigra) and pomegranates (Punica granatum). This could make (S)-2-propylpiperidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-2-Propylpiperidine. |
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CAS Number | 458-88-8 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Propyl-piperidine | ChEMBL, HMDB | (+)-Coniine | HMDB | (2S)-2-Propylpiperidine | HMDB | (S)-(+)-ConIIne | HMDB | (S)-beta-Propylpiperidine | HMDB | 2-Propylpiperidine | HMDB | alpha-Conine | HMDB | Cicutin | HMDB | Cicutine | HMDB, MeSH | ConIIn | HMDB | ConIIne | HMDB, MeSH | Conine | HMDB | D-Conicine | HMDB | Conicine | MeSH, HMDB | Coniine hydrochloride, (+-)-isomer | MeSH, HMDB | Coniine hydrochloride, (S)-isomer | MeSH, HMDB | Coniine, (+-)-isomer | MeSH, HMDB | Koniin | MeSH, HMDB | Coniine hydrobromide, (S)-isomer | MeSH, HMDB | Coniine, (S)-isomer | MeSH, HMDB | (2S)-2-propylpiperidine | biospider | (s)-(+)-conIIne | biospider | (S)-2-Propylpiperidine | biospider | (s)-beta-propylpiperidine | biospider | α-conine | biospider | D-conicine | biospider |
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Predicted Properties | |
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Chemical Formula | C8H17N |
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IUPAC name | 2-propylpiperidine |
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InChI Identifier | InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 |
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InChI Key | NDNUANOUGZGEPO-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC1CCCCN1 |
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Average Molecular Weight | 127.2273 |
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Monoisotopic Molecular Weight | 127.136099549 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Alkaloids and derivatives |
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Alternative Parents | |
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Substituents | - Alkaloid or derivatives
- Piperidine
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 75.52%; H 13.47%; N 11.01% | DFC |
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Melting Point | Mp -2° | DFC |
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Boiling Point | Bp 166-167° | DFC |
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Experimental Water Solubility | 18 mg/mL | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | Not Available | |
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Experimental pKa | 11 | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D +8 (c, 4 in CHCl3) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | d234 0.84 | DFC |
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Refractive Index | n23D 1.4537 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (S)-2-Propylpiperidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9100000000-c26fabc7134213b4833a | Spectrum | Predicted GC-MS | (S)-2-Propylpiperidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-3900000000-a93660d602d0289b5799 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-2900000000-67c5c52c7201f5732a7c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-1c69bae6712bd26746fe | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-f91884ef0b7aaa99a032 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-3900000000-920ec1f5ad3f886bf171 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-a52f6ccdc0b239b8682a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-c0bced012d1c63535a6a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-2e70f41c1a2bec46628f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-53018ad9ac98b4705c7a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-004i-0900000000-6f9e197509a5097ff0ca | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1900000000-8446fd3207355a337a79 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9800000000-4ec3dcb07ee2c3102a84 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-51d3e3bf36a0d7a91cf8 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-8c4d68826ec0a10d837d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1900000000-ab329affc6cbd47d80bc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-9100000000-3baf1c48d9896e0ddb4c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2900000000-0b416b6772b891edc26a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ec-9100000000-16067e1cadcfcc8ffc3e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-9300000000-6bf48a19d6c3d7a07a5f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-a5cf938a3cb2f0691e23 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-d9d10496c76586290695 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0089-9300000000-29e9666e8556f2ad3447 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9591 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C06523 |
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Pubchem Compound ID | 9985 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28322 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB30285 |
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CRC / DFC (Dictionary of Food Compounds) ID | CFR65-G:CFR71-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | CONIINE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002031 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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Emetic | | An agent that induces vomiting, playing a biological role in expelling toxins from the body. Therapeutically, it is used to treat poisoning, overdose, or gastrointestinal obstruction. Key medical uses include managing drug toxicity and aiding in stomach pumping procedures. | DUKE | Paralytic | | An agent that induces temporary paralysis or muscle relaxation, used therapeutically to facilitate surgical procedures, manage muscle spasms, and treat conditions like tetanus and seizures, by blocking nerve transmission to muscles. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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