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Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-11 23:55:38 UTC |
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Update Date | 2022-03-07 02:55:50 UTC |
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HMDB ID | HMDB0038602 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Octyl acetate |
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Description | Octyl acetate is found in alcoholic beverages. Octyl acetate is present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Octyl acetate is a flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring. |
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Structure | InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 |
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Synonyms | Value | Source |
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Caprylyl acetate | ChEBI | N-Octanyl acetate | ChEBI | Octyl ethanoate | ChEBI | Caprylyl acetic acid | Generator | N-Octanyl acetic acid | Generator | Octyl ethanoic acid | Generator | Octyl acetic acid | Generator | 1-Octanol acetate | HMDB | 1-Octyl acetate | HMDB | 2-Ethylhexyl acetate | HMDB | Acetate C-8 | HMDB | Acetic acid N-octyl ester | HMDB | Acetic acid octyl ester | HMDB, MeSH | Acetic acid, octyl ester | HMDB | FEMA 2806 | HMDB | N-Octyl acetate | HMDB | N-Octyl ethanoate | HMDB | Octanol acetate | HMDB | Octyl acetate, normal | HMDB | Octyl alcohol acetate | 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 | octyl acetate |
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Traditional Name | octyl acetate |
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CAS Registry Number | 112-14-1 |
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SMILES | CCCCCCCCOC(C)=O |
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InChI Identifier | InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 |
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InChI Key | YLYBTZIQSIBWLI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Liquid |
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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 - Octyl acetate EI-B (Non-derivatized) | splash10-052f-9000000000-a81fd8b1966f2694f866 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-052f-9000000000-ad8f2fb68399e500c0c0 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-06zc-9000000000-06f9431c8788ad124bc0 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate CI-B (Non-derivatized) | splash10-00di-0900000000-e264fc6a084c268fd0a9 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-0006-9000000000-699c43ddb8113422b57c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-052f-9000000000-a81fd8b1966f2694f866 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-052f-9000000000-ad8f2fb68399e500c0c0 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-06zc-9000000000-06f9431c8788ad124bc0 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate CI-B (Non-derivatized) | splash10-00di-0900000000-e264fc6a084c268fd0a9 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized) | splash10-0006-9000000000-699c43ddb8113422b57c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-d6b38fed7584c47715bf | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octyl acetate 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 - Octyl acetate 10V, Positive-QTOF | splash10-00di-1900000000-8b1904c66840d99f0149 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Positive-QTOF | splash10-03di-4900000000-acd5372ebeefeda06075 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Positive-QTOF | splash10-052f-9000000000-6fd144c97864a0a1a09e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 10V, Negative-QTOF | splash10-00di-4900000000-963a79288ee88b4a6ea0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Negative-QTOF | splash10-0a4i-9300000000-1260e6fabd60560129e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Negative-QTOF | splash10-0a4l-9100000000-4557d26ca4723c7f500e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 10V, Positive-QTOF | splash10-0c03-9200000000-019772229b70c869bdde | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Positive-QTOF | splash10-0a4l-9000000000-57c254fc5265467bf715 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Positive-QTOF | splash10-052f-9000000000-47b4dacfa26a0ea90f6d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 10V, Negative-QTOF | splash10-0adi-4900000000-f3027cda3904aa4858d6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Negative-QTOF | splash10-0a4i-9000000000-44b00526d2367622ff35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Negative-QTOF | splash10-0a4l-9100000000-e91e8e12c0746d0bf332 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected and Quantified | 0-6366.175 nmol/g wet feces | Children (1-13 years old) | Not Specified | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected and Quantified | 0-20182.131 nmol/g wet feces | Children (1-13 years old) | Not Specified | Treated celiac disease | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Not Specified | celiac disease | | details |
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Associated Disorders and Diseases |
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Disease References | Celiac disease |
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- Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
- De Angelis M, Vannini L, Di Cagno R, Cavallo N, Minervini F, Francavilla R, Ercolini D, Gobbetti M: Salivary and fecal microbiota and metabolome of celiac children under gluten-free diet. Int J Food Microbiol. 2016 Dec 19;239:125-132. doi: 10.1016/j.ijfoodmicro.2016.07.025. Epub 2016 Jul 19. [PubMed:27452636 ]
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Associated OMIM IDs | |
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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 | FDB017993 |
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KNApSAcK ID | C00035557 |
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Chemspider ID | 7872 |
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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 | Octyl_acetate |
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METLIN ID | Not Available |
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PubChem Compound | 8164 |
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PDB ID | Not Available |
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ChEBI ID | 87495 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | MDB00029903 |
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Good Scents ID | rw1003462 |
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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 | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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