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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:06:29 UTC |
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Update Date | 2023-02-21 17:26:06 UTC |
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HMDB ID | HMDB0037849 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hexyl 2-methylpropanoate |
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Description | Hexyl 2-methylpropanoate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl 2-methylpropanoate is a sweet, apple, and berry tasting compound. Hexyl 2-methylpropanoate is found, on average, in the highest concentration within milk (cow). Hexyl 2-methylpropanoate has also been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make hexyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Hexyl 2-methylpropanoate. |
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Structure | InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 |
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Synonyms | Value | Source |
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Hexyl 2-methylpropanoic acid | Generator | (Phenylmethyl)-penicillin | HMDB | (Phenylmethyl)-penicillinic acid | HMDB | (Phenylmethyl)penicillin | HMDB | (Phenylmethyl)penicillinic acid | HMDB | 1-Hexyl isobutyrate | HMDB | Abbocillin | HMDB | Benzopenicillin | HMDB | Benzyl-6-aminopenicillinic acid | HMDB | Benzyl-penicillinic acid | HMDB | Benzylpenicillin | HMDB | Benzylpenicillin g | HMDB | Benzylpenicillinic acid | HMDB | Caproyl isobutyrate | HMDB | Cilloral | HMDB | Cilopen | HMDB | Compocillin g | HMDB | Cosmopen | HMDB | Dropcillin | HMDB | Free benzylpenicillin | HMDB | Free penicillin g | HMDB | Free penicillin II | HMDB | Galofak | HMDB | Gelacillin | HMDB | Hexyl isobutanoate | HMDB | Hexyl isobutyrate | HMDB | Isobutyric acid, hexyl ester | HMDB | Liquacillin | HMDB | N-Hexyl isobutanoate | HMDB | N-Hexyl isobutyrate | HMDB | Penicillin | HMDB | Penicillin g | HMDB | Penicillin g potassium salt | HMDB | Pentids | HMDB | Pharmacillin | HMDB | Phenylacetamidopenicillanic acid | HMDB | Pradupen | HMDB | Specilline g | HMDB |
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Chemical Formula | C10H20O2 |
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Average Molecular Weight | 172.2646 |
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Monoisotopic Molecular Weight | 172.146329884 |
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IUPAC Name | hexyl 2-methylpropanoate |
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Traditional Name | hexyl 2-methylpropanoate |
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CAS Registry Number | 2349-07-7 |
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SMILES | CCCCCCOC(=O)C(C)C |
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InChI Identifier | InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 |
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InChI Key | CYHBDKTZDLSRMY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 IndicesUnderivatized |
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Spectra |
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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 - Hexyl 2-methylpropanoate EI-B (Non-derivatized) | splash10-0006-9000000000-e382ce27aa50afae3581 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Hexyl 2-methylpropanoate EI-B (Non-derivatized) | splash10-0006-9000000000-e382ce27aa50afae3581 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hexyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9100000000-a0e9f7833d3b1286f40b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hexyl 2-methylpropanoate 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 - Hexyl 2-methylpropanoate 10V, Positive-QTOF | splash10-00di-6900000000-a8f2d460f863d9c3ec1e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Positive-QTOF | splash10-0079-9100000000-e71026d12d04cc85305c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Positive-QTOF | splash10-0596-9000000000-10a1787fbdb8f44fbe95 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Negative-QTOF | splash10-00di-4900000000-83e5fa2724344f0ee3f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Negative-QTOF | splash10-000i-9200000000-36899d22f3bbf5131183 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Negative-QTOF | splash10-000i-9000000000-e7ec1507d0ab0dbb0200 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Negative-QTOF | splash10-0fk9-0900000000-15ed782e493985848e44 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Negative-QTOF | splash10-000i-9000000000-05080a392f2542f3266e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Negative-QTOF | splash10-000i-9000000000-22b04bd6d5908cb62cfe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Positive-QTOF | splash10-0076-9000000000-aa593ef277e6555f4517 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Positive-QTOF | splash10-0fkc-9200000000-55cd97b5b109bbde5700 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Positive-QTOF | splash10-0006-9000000000-a7d0944ff5bff3aa95a8 | 2021-09-22 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB017000 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 15988 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 16872 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1008581 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Wiese B, Martin K: Determination of benzylpenicillin in plasma and lymph at the ng ml-1 level by reversed-phase liquid chromatography in combination with digital subtraction chromatography technique. J Pharm Biomed Anal. 1989;7(1):107-18. [PubMed:2488601 ]
- TRENNER NR, BUHS RP: A crystalline form of benzylpenicillinic acid. J Am Chem Soc. 1948 Sep;70(9):2897-2900. [PubMed:18882518 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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