Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:54 UTC |
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Update date | 2018-05-28 23:16:22 UTC |
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Primary ID | FDB008059 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Heptanone |
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Description | 4-Heptanone, also known as dipropyl ketone or heptan-4-one, 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. Thus, 4-heptanone is considered to be an oxygenated hydrocarbon. 4-Heptanone is a sweet, cheese, and cognac tasting compound. 4-Heptanone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-heptanone a potential biomarker for the consumption of these foods. 4-Heptanone, with regard to humans, has been found to be associated with several diseases such as autism, diabetes mellitus type 2, perillyl alcohol administration for cancer treatment, and pervasive developmental disorder not otherwise specified; 4-heptanone has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 4-Heptanone. |
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CAS Number | 123-19-3 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Oxoheptane | ChEBI | Butyrone | ChEBI | Di-N-propyl ketone | ChEBI | Dipropyl ketone | ChEBI | Heptan-4-one | ChEBI | Propyl ketone | ChEBI | 4-Heptanone | MeSH | (n-C3H7)2CO | biospider | Di-n-propyl ketone | biospider | Dipropyl ketone [UN2710] [Flammable liquid] | biospider | FEMA 2546 | db_source |
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Predicted Properties | |
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Chemical Formula | C7H14O |
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IUPAC name | heptan-4-one |
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InChI Identifier | InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 |
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InChI Key | HCFAJYNVAYBARA-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)CCC |
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Average Molecular Weight | 114.1855 |
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Monoisotopic Molecular Weight | 114.10446507 |
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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 | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Source: Biological location: |
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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 73.63%; H 12.36%; O 14.01% | DFC |
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Melting Point | Mp -32.6° | DFC |
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Boiling Point | Bp 142-144° | DFC |
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Experimental Water Solubility | 3.2 mg/mL at 25 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 | d20 0.81 | DFC |
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Refractive Index | n20D 1.4069 | 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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GC-MS | 4-Heptanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-87f6dc51de91b8902d69 | Spectrum | GC-MS | 4-Heptanone, non-derivatized, GC-MS Spectrum | splash10-006x-9000000000-781083206e97b4ff2795 | Spectrum | GC-MS | 4-Heptanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-87f6dc51de91b8902d69 | Spectrum | GC-MS | 4-Heptanone, non-derivatized, GC-MS Spectrum | splash10-006x-9000000000-781083206e97b4ff2795 | Spectrum | Predicted GC-MS | 4-Heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9000000000-352c1f3ffaaebea0bd8c | Spectrum | Predicted GC-MS | 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4i-9000000000-a9c1716125865fd1e6f4 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0a4i-9000000000-663608c3582f62ba8da0 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-004l-9000000000-4cc0010d9a1f24b75279 | Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-0006-9000000000-87f6dc51de91b8902d69 | Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-006x-9000000000-781083206e97b4ff2795 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2900000000-41dd6684626dc1d7f93f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9700000000-9c9968ea76751b36c995 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-fbb146d20144a5fd3d72 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-afc1c7d8a43500575816 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3900000000-a84055bdd9536934452a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-26a02f7aee4cb6cfadec | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0aor-9100000000-5eb81b847c805b9f210e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-8db0672f1b5c64cd3f70 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-7aaafec0dc109426c78b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-87ba7764343ecec4c93f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-9300000000-3e249ad07ed8c9b5f0f0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-80f52b46deda3742bc63 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 28986 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 31246 |
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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 | HMDB04814 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBM30-C:DBM30-C |
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EAFUS ID | 1582 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035501 |
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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 | rw1025681 |
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SuperScent ID | 31246 |
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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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cheese |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| strawberry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| peanut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cognac |
- 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.
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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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