Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:49 UTC |
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Update date | 2015-07-20 21:55:50 UTC |
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Primary ID | FDB003494 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,6-Dimethyl-4-heptanone |
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Description | 2,6-Dimethyl-4-heptanone 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 banana, fruity, and green tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethyl-4-heptanone. |
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CAS Number | 108-83-8 |
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Structure | |
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Synonyms | Synonym | 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 | (iso-C4H9)2CO | biospider | 2,5-Dimethyl-4-heptanone | biospider | 2,6-dimethyl-4-heptanone (diisobutyl ketone) | biospider | 2,6-Dimethyl-heptan-4-on | biospider | 2,6-Dimethylheptan-4-one | biospider | 2,6-Dimethylheptanone | biospider | 2,6-Dimetil-eptan-4-one | biospider | 4-Heptanone, 2,6-dimethyl- | biospider | 4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONE | biospider | C9-Ketones | biospider | Di-isobutylcetone | biospider | Dibutyl ketone | biospider | DIIsobutilchetone | biospider | Diisobutyl ketone [UN1157] [Flammable liquid] | biospider | DIIsobutylketon | biospider | DIIsobutylketone | biospider | Diisopropylacetone | db_source | FEMA 3537 | db_source | Heptanone, 2,6-dimethyl-, 4- | biospider | Ketones, C9-branched | biospider | S-dIIsopropylacetone | biospider | Sec-dIIsopropyl acetone | biospider | SYM-dIIsopropylacetone | biospider | Valerone | biospider |
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Predicted Properties | |
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Chemical Formula | C9H18O |
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IUPAC name | 2,6-dimethylheptan-4-one |
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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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Isomeric SMILES | CC(C)CC(=O)CC(C)C |
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Average Molecular Weight | 142.2386 |
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Monoisotopic Molecular Weight | 142.135765198 |
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Classification |
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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 | Source: Biological location: |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 76.00%; H 12.75%; O 11.25% | DFC |
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Melting Point | -41.5 oC | |
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Boiling Point | Bp11 56° | DFC |
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Experimental Water Solubility | 2.64 mg/mL at 24 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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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 | n20D 1.4128 | DFC |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4r-9000000000-9fe0d157a8b7ac394c53 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-9382d11942152900dc11 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-052r-9100000000-9e44efa94d39c79fda18 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-9382d11942152900dc11 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-052r-9100000000-9e44efa94d39c79fda18 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-9382d11942152900dc11 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-052r-9100000000-9e44efa94d39c79fda18 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-9382d11942152900dc11 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-052r-9100000000-9e44efa94d39c79fda18 | Spectrum | GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5 | Spectrum | Predicted GC-MS | 2,6-Dimethyl-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-9000000000-701180f8d1e0dc3c58b1 | Spectrum | Predicted GC-MS | 2,6-Dimethyl-4-heptanone, 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 | splash10-0006-1900000000-d164beed8d14b9553579 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9400000000-8ae2e3879d0d03172db4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-99428e335596fe56c29c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1900000000-c4ce22e000a4fd332b2e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-5900000000-2b9194a6e7eb8115410c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-fdaec16602306530a9e0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000f-9700000000-070208453b6c2c82a8a4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-f3555d87c8ca11d4515d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9000000000-5ca25c77f9e1d0a97dda | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-31a4c0b614cfbc7c3156 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-9400000000-6ee1ede4154a6ee5af3f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l6-9000000000-24ededd73984f33919dd | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 7670 |
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ChEMBL ID | CHEMBL3182186 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7958 |
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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 | HMDB31417 |
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CRC / DFC (Dictionary of Food Compounds) ID | CZV00-N:CZV00-N |
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EAFUS ID | 938 |
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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 | rw1036771 |
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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 | Flavor | Citations |
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green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| metallic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| banana |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | show |
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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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