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 18:17:27 UTC |
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Update Date | 2023-02-21 17:23:25 UTC |
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HMDB ID | HMDB0033554 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-2-octenal |
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Description | 2-Methyl-2-octenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Methyl-2-octenal is a fruity and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-2-octenal. |
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Structure | InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7- |
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Synonyms | Value | Source |
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(2E)-2-Methyl-2-octenal | HMDB | (e)-2-Methyloct-2-enal | HMDB | 2-Methyl-(2E)-2-octenal | HMDB | 2-Methyl-(e)-2-octenal | HMDB | FEMA 1814 | HMDB |
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Chemical Formula | C9H16O |
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Average Molecular Weight | 140.2227 |
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Monoisotopic Molecular Weight | 140.120115134 |
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IUPAC Name | (2Z)-2-methyloct-2-enal |
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Traditional Name | (2Z)-2-methyloct-2-enal |
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CAS Registry Number | 73757-27-4 |
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SMILES | CCCCC\C=C(\C)C=O |
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InChI Identifier | InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7- |
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InChI Key | IHZRGRBFNMNNFV-CLFYSBASSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Medium-chain aldehydes |
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Alternative Parents | |
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Substituents | - Medium-chain aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxide
- Hydrocarbon derivative
- 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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Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-octenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-005c-9200000000-318f3a61093355295865 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-octenal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-octenal 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-Methyl-2-octenal 10V, Positive-QTOF | splash10-0006-1900000000-f3b171fc568f988f61ae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Positive-QTOF | splash10-007o-9500000000-8be9922d67ab59de745e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Positive-QTOF | splash10-05mo-9000000000-d76acf71ff7674cd94d8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 10V, Negative-QTOF | splash10-000i-0900000000-b8ddabd83d27af97444e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Negative-QTOF | splash10-03dr-0900000000-a1f7d46f213a90087281 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Negative-QTOF | splash10-08fr-9500000000-176ecc74f484ab965618 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 10V, Negative-QTOF | splash10-01w0-0900000000-f1e1be55ca1067fd09fc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Negative-QTOF | splash10-0a4i-0900000000-85df45893cb3130d961e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Negative-QTOF | splash10-014i-9000000000-6dc8233ff6e319a91265 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 10V, Positive-QTOF | splash10-05nf-9000000000-121b1344cc3355daa2f7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Positive-QTOF | splash10-05nf-9000000000-ce4c18673fbbe43e3329 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Positive-QTOF | splash10-05mo-9000000000-1c189ee5931f47f34b7d | 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+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 | FDB011620 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777021 |
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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 | 12678555 |
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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 | rw1594301 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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