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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:43:00 UTC |
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Update Date | 2022-03-07 02:52:58 UTC |
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HMDB ID | HMDB0031417 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-Dimethyl-4-heptanone |
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Description | 2,6-Dimethyl-4-heptanone, also known as isobutyl N-propyl ketone or diisobutyl ketone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2,6-Dimethyl-4-heptanone is a flavouring ingredient belonging to the family of Ketones. 2,6-Dimethyl-4-heptanone is a banana, fruity, and green tasting compound. 2,6-Dimethyl-4-heptanone is a potentially toxic compound. |
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Structure | InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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Isobutyl N-propyl ketone | HMDB | Isobutyl propyl ketone | HMDB | DIBK | MeSH, HMDB | Diisobutyl ketone | MeSH, HMDB | 2,6-Dimethyl-4-heptanone | MeSH | DIBC | HMDB | Isobutyl ketone | HMDB | Isovalerone | HMDB | s-Diisopropylacetone | HMDB |
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Chemical Formula | C9H18O |
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Average Molecular Weight | 142.2386 |
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Monoisotopic Molecular Weight | 142.135765198 |
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IUPAC Name | 2,6-dimethylheptan-4-one |
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Traditional Name | 2,6-dimethyl-4-heptanone |
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CAS Registry Number | 108-83-8 |
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SMILES | CC(C)CC(=O)CC(C)C |
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InChI Identifier | InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 |
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InChI Key | PTTPXKJBFFKCEK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- 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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Disposition
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Biological location
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,6-Dimethyl-4-heptanone,1TMS,isomer #1 | CC(C)C=C(CC(C)C)O[Si](C)(C)C | 1154.6 | Semi standard non polar | 33892256 | 2,6-Dimethyl-4-heptanone,1TMS,isomer #1 | CC(C)C=C(CC(C)C)O[Si](C)(C)C | 1139.7 | Standard non polar | 33892256 | 2,6-Dimethyl-4-heptanone,1TBDMS,isomer #1 | CC(C)C=C(CC(C)C)O[Si](C)(C)C(C)(C)C | 1357.9 | Semi standard non polar | 33892256 | 2,6-Dimethyl-4-heptanone,1TBDMS,isomer #1 | CC(C)C=C(CC(C)C)O[Si](C)(C)C(C)(C)C | 1331.7 | Standard non polar | 33892256 |
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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 - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-9382d11942152900dc11 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-052r-9100000000-9e44efa94d39c79fda18 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-9382d11942152900dc11 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-052r-9100000000-9e44efa94d39c79fda18 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-9382d11942152900dc11 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-052r-9100000000-9e44efa94d39c79fda18 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-9382d11942152900dc11 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-052r-9100000000-9e44efa94d39c79fda18 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Dimethyl-4-heptanone EI-B (Non-derivatized) | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Dimethyl-4-heptanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9000000000-701180f8d1e0dc3c58b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Dimethyl-4-heptanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4r-9000000000-9fe0d157a8b7ac394c53 | 2014-09-20 | Not Available | 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 - 2,6-Dimethyl-4-heptanone 10V, Positive-QTOF | splash10-0006-1900000000-d164beed8d14b9553579 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 20V, Positive-QTOF | splash10-052f-9400000000-8ae2e3879d0d03172db4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 40V, Positive-QTOF | splash10-0a4l-9000000000-99428e335596fe56c29c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 10V, Negative-QTOF | splash10-0006-1900000000-c4ce22e000a4fd332b2e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 20V, Negative-QTOF | splash10-0006-5900000000-2b9194a6e7eb8115410c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 40V, Negative-QTOF | splash10-0a4i-9100000000-fdaec16602306530a9e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 10V, Positive-QTOF | splash10-000f-9700000000-070208453b6c2c82a8a4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 20V, Positive-QTOF | splash10-001i-9000000000-f3555d87c8ca11d4515d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 40V, Positive-QTOF | splash10-0a5c-9000000000-5ca25c77f9e1d0a97dda | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 10V, Negative-QTOF | splash10-0006-0900000000-31a4c0b614cfbc7c3156 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 20V, Negative-QTOF | splash10-0a4l-9400000000-6ee1ede4154a6ee5af3f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-4-heptanone 40V, Negative-QTOF | splash10-00l6-9000000000-24ededd73984f33919dd | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Immunoglobulin A nephropathy (IgAN) non progressor | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Immunoglobulin A nephropathy (IgAN) progressor | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Autism | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Pervasive Developmental Disorder Not Otherwise Specified | | details |
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Associated Disorders and Diseases |
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Disease References | Autism |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
| Pervasive developmental disorder not otherwise specified |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
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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 | FDB003494 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7670 |
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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 | 7958 |
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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 | rw1036771 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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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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