Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:07 UTC |
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Update date | 2015-07-20 22:23:01 UTC |
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Primary ID | FDB008513 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | (±)-2,6-Dimethyl-5-heptenal |
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Description | (±)-2,6-Dimethyl-5-heptenal, also known as 2,6-dimethylhept-5-en-1-al or 2,6-DMH, 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. Thus, (±)-2,6-dimethyl-5-heptenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (±)-2,6-Dimethyl-5-heptenal. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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2,6-Dimethylhept-5-en-1-al | HMDB | 2,6-DMH | HMDB | Dimethyl heptenal | HMDB |
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Predicted Properties | |
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Chemical Formula | C9H16O |
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IUPAC name | 2,6-dimethylhept-5-enal |
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InChI Identifier | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 |
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InChI Key | YGFGZTXGYTUXBA-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CCC=C(C)C)C=O |
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Average Molecular Weight | 140.2227 |
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Monoisotopic Molecular Weight | 140.120115134 |
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Classification |
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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
- Organic oxide
- Hydrocarbon derivative
- 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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Disposition | Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 77.09%; H 11.50%; O 11.41% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp100 116-124° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (±)-2,6-Dimethyl-5-heptenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00mo-9100000000-28b15a858f09d2aa8908 | Spectrum | Predicted GC-MS | (±)-2,6-Dimethyl-5-heptenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-3900000000-2da82b8529c16698d98f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9500000000-95c31be6f85df5f92f71 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-9000000000-75e74275936db91964bb | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-6535b26a4dc173aba855 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-d9d215299f25800f3cff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-bb1f73bee16c2e4360a5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-fcccb062103bea8a0b99 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-1900000000-7e6a046f03addba02864 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06r7-9200000000-4f6257355b116362f5c4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0b9r-9100000000-e225c2438d6a8f146882 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05o3-9000000000-6990a8e211d5d1a3c30e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nf-9000000000-7257c9978d71cbbd9197 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 54976 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61016 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31834 |
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CRC / DFC (Dictionary of Food Compounds) ID | DNB12-B:DMX40-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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