Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 23:55:44 UTC |
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Update Date | 2023-02-21 17:26:39 UTC |
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HMDB ID | HMDB0038604 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Amyl salicylate |
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Description | Amyl salicylate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Amyl salicylate is a sweet, azalea, and chocolate tasting compound. Based on a literature review very few articles have been published on Amyl salicylate. |
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Structure | InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 |
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Synonyms | Value | Source |
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Amyl salicylic acid | Generator | 2-Hydroxybenzoic acid, pentyl ester | HMDB | Benzoic acid, 2-hydroxy-, pentyl ester | HMDB | N-Amyl salicylate | HMDB | Pentyl 2-hydroxybenzoate | HMDB | Pentyl salicylate | HMDB | Salicylic acid, amyl ester | HMDB | Salicylic acid, pentyl ester | HMDB | Pentyl 2-hydroxybenzoic acid | Generator |
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Chemical Formula | C12H16O3 |
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Average Molecular Weight | 208.2536 |
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Monoisotopic Molecular Weight | 208.109944378 |
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IUPAC Name | pentyl 2-hydroxybenzoate |
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Traditional Name | pentyl 2-hydroxybenzoate |
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CAS Registry Number | 2050-08-0 |
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SMILES | CCCCCOC(=O)C1=CC=CC=C1O |
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InChI Identifier | InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 |
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InChI Key | RANVDUNFZBMTBK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | o-Hydroxybenzoic acid esters |
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Alternative Parents | |
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Substituents | - O-hydroxybenzoic acid ester
- Salicylic acid or derivatives
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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 | |
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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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Experimental GC-MS | GC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized) | splash10-00di-3900000000-94088473a822420e5d55 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized) | splash10-00di-5900000000-88d42e919ce3ddaf593c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized) | splash10-00di-3900000000-94088473a822420e5d55 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized) | splash10-00di-5900000000-88d42e919ce3ddaf593c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Amyl salicylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-5900000000-823a66674a48d253ed57 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Amyl salicylate GC-MS (1 TMS) - 70eV, Positive | splash10-0006-5900000000-33d2b1896a365588ad22 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Amyl salicylate 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 - Amyl salicylate 10V, Positive-QTOF | splash10-0ab9-3390000000-16a4501a287af6526fbb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 20V, Positive-QTOF | splash10-00di-9410000000-b1ecc556cd46b1ae0d72 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 40V, Positive-QTOF | splash10-0fkc-9100000000-c7dd515aa0b4b10f9b62 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 10V, Negative-QTOF | splash10-0a4i-3390000000-3fc0d7bce7ea7261a891 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 20V, Negative-QTOF | splash10-000f-9830000000-2b5613ccbe75bc35cf83 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 40V, Negative-QTOF | splash10-0006-9100000000-bccef46c0a6addb55791 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 10V, Negative-QTOF | splash10-0a4i-1190000000-deb65283d2058895d14b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 20V, Negative-QTOF | splash10-0006-9200000000-f836dfca9ffbcdaae82c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 40V, Negative-QTOF | splash10-0006-9000000000-27721a39ab172e66a1bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 10V, Positive-QTOF | splash10-05fr-1940000000-28d9c0c19a6a92f6aed6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 20V, Positive-QTOF | splash10-00di-4900000000-40a0455a04d377b4e023 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amyl salicylate 40V, Positive-QTOF | splash10-00r6-9200000000-4746f1a71dde53191c87 | 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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