Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:35:26 UTC |
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Update Date | 2023-02-21 17:27:29 UTC |
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HMDB ID | HMDB0040044 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(5-Methyl-2-furanyl)pyrrolidine |
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Description | 2-(5-Methyl-2-furanyl)pyrrolidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 2-(5-Methyl-2-furanyl)pyrrolidine. |
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Structure | InChI=1S/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3 |
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Synonyms | Value | Source |
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2-Methyl-5-(2-pyrrolidinyl)furan | HMDB |
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Chemical Formula | C9H13NO |
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Average Molecular Weight | 151.2056 |
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Monoisotopic Molecular Weight | 151.099714043 |
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IUPAC Name | 2-(5-methylfuran-2-yl)pyrrolidine |
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Traditional Name | 2-(5-methylfuran-2-yl)pyrrolidine |
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CAS Registry Number | 118248-27-4 |
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SMILES | CC1=CC=C(O1)C1CCCN1 |
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InChI Identifier | InChI=1S/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3 |
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InChI Key | LGGXPKQFJZIICN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Aralkylamines |
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Alternative Parents | |
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Substituents | - Aralkylamine
- Heteroaromatic compound
- Pyrrolidine
- Furan
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 9174 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-6900000000-fb01b4ae92d94dac3c3c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 10V, Positive-QTOF | splash10-0udi-0900000000-021141393acc35f2f5c3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 20V, Positive-QTOF | splash10-0udi-5900000000-7850c41f61de2341a510 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 40V, Positive-QTOF | splash10-0uk9-9000000000-56a4a1fee51d800849f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 10V, Negative-QTOF | splash10-0udi-0900000000-c62ba66773ec63c6a846 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 20V, Negative-QTOF | splash10-0udi-0900000000-cdebc9d302f019099581 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 40V, Negative-QTOF | splash10-0006-9700000000-ddb195e283b5e6a3fbc7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 10V, Positive-QTOF | splash10-0fk9-9700000000-f72e87fcd420b3c2825b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 20V, Positive-QTOF | splash10-0udi-6900000000-f0a9d5b8dd860015d863 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 40V, Positive-QTOF | splash10-0k9x-9100000000-4a7d1db7c4608d600555 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 10V, Negative-QTOF | splash10-0udi-1900000000-b09425fc641e78760f0b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 20V, Negative-QTOF | splash10-0udi-6900000000-81ecfd78da18401f15f6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methyl-2-furanyl)pyrrolidine 40V, Negative-QTOF | splash10-02bg-9100000000-9744622ec8073f6bcc7a | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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