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 17:47:35 UTC |
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Update Date | 2023-02-21 17:21:35 UTC |
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HMDB ID | HMDB0032070 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isooctyl acetate |
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Description | Isooctyl acetate, also known as fructurol, 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). Isooctyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Isooctyl acetate. |
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Structure | InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3 |
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Synonyms | Value | Source |
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1,5-Dimethylhexyl acetate | ChEBI | 1,5-Dimethylhexyl acetic acid | Generator | Isooctyl acetic acid | Generator | 2-Propenoic acid, isooctyl ester, homopolymer | HMDB | Fructurol | HMDB | Isooctyl 2-propenoate, homopolymer | HMDB | Isooctyl acrylate homopolymer | HMDB | Isooctyl acrylate polymer | HMDB | Propanoic acid, isooctyl ester | HMDB | 6-Methyl-2-heptanyl acetic acid | 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 | 6-methylheptan-2-yl acetate |
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Traditional Name | 6-methyl-2-heptanol acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)OC(C)=O |
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InChI Identifier | InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3 |
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InChI Key | JNRDWRMJYGDQQE-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 | |
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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 | Not Available |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Isooctyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-ebbb41caa620f4f8bb5a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isooctyl 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 - Isooctyl acetate 10V, Positive-QTOF | splash10-00di-1900000000-e4ca47fde79fb4984c7c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Positive-QTOF | splash10-03di-6900000000-d479618497ef531d056e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Positive-QTOF | splash10-0c03-9200000000-0a5e5007abf9ee8c193a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Negative-QTOF | splash10-00fr-1900000000-1dcf3f24c06c470be614 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Negative-QTOF | splash10-05di-5900000000-4910d58cfbe12615db0e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Negative-QTOF | splash10-0bt9-9500000000-36d29d1dcb621ac3069b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Negative-QTOF | splash10-03di-0900000000-ec8ebaf525fb68a03a75 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Negative-QTOF | splash10-0a4i-9200000000-b26aea86d4befdd5ad7e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-b2eb0c427ce6b5a1a059 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 10V, Positive-QTOF | splash10-08n9-9400000000-e34d5eae7cc933146da4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 20V, Positive-QTOF | splash10-052f-9000000000-63a26fdddc90e3db8cdd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isooctyl acetate 40V, Positive-QTOF | splash10-0006-9000000000-ac36d6213fd997aa95bf | 2021-09-24 | 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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