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 | 2020-09-17 15:34:10 UTC |
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Primary ID | FDB008055 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Heptanone |
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Description | 2-Heptanone, also known as butylacetone or heptan-2-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). 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless, water-like liquid with a blue-cheesy, banana-like, fruity or cinnamon odor. It has a cheesy, cocount-like taste. 2-Heptanone is an FDA-approved food additive and is also used as a perfuming agent or fragrance in cosmetics. 2-Heptanone can be added to baked goods, condiments and hard candy. 2-Heptanone occurs naturally in certain foods such as beer, white bread, butter, various cheeses and potato chips. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. |
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CAS Number | 110-43-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Butylacetone | ChEBI | Methyl N-amyl ketone | ChEBI | Methyl pentyl ketone | ChEBI | N-Amyl methyl ketone | ChEBI | N-Pentyl methyl ketone | ChEBI | Heptan-2-one | Kegg | Methyl-N-amyl ketone | MeSH | 1-Methylhexanal | HMDB | 2-Oxoheptane | HMDB | Amyl methyl ketone | HMDB | Methyl amyl ketone | HMDB | Methyl N-pentyl ketone | HMDB | Pentyl methyl ketone | HMDB | 2-Heptanone | ChEBI | FEMA 2544 | db_source | Ketone, methyl pentyl | biospider | Methyl n-amyl ketone | biospider | Methyl n-pentyl ketone | biospider | Methyl-amyl-cetone | biospider | Methyl-n-amylketone | biospider | Methyl-n-pentyl ketone | biospider | N-amyl methyl ketone | biospider | N-pentyl methyl ketone | biospider |
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Predicted Properties | |
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Chemical Formula | C7H14O |
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IUPAC name | heptan-2-one |
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InChI Identifier | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
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InChI Key | CATSNJVOTSVZJV-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(C)=O |
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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 | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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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 | Fp -35.5° | DFC |
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Boiling Point | Bp21 111° | DFC |
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Experimental Water Solubility | 4.3 mg/mL at 25 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 1.98 | HANSCH,C ET AL. (1995) |
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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 | d204 0.82 | DFC |
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Refractive Index | n20D 1.4110 | 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) | splash10-0006-9000000000-e42425c6c304ff44687b | 2015-03-01 | View Spectrum | GC-MS | 2-Heptanone, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-91b562632b96c4162a98 | Spectrum | GC-MS | 2-Heptanone, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-67e38b971af9b3c9eab2 | Spectrum | GC-MS | 2-Heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-91a94dcd78168a9329dd | Spectrum | GC-MS | 2-Heptanone, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-91b562632b96c4162a98 | Spectrum | GC-MS | 2-Heptanone, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-67e38b971af9b3c9eab2 | Spectrum | GC-MS | 2-Heptanone, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-91a94dcd78168a9329dd | Spectrum | Predicted GC-MS | 2-Heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-bce74b4c35b3b9e36244 | Spectrum | Predicted GC-MS | 2-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) | splash10-00di-9000000000-340ccee799fd50ab5a33 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00di-9000000000-0fd345f1dea8cedcab42 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0006-9000000000-f99f3bb1427948d03185 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-052f-9000000000-97b7fddf959ef5d3b440 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-052f-9000000000-67e38b971af9b3c9eab2 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-0a4i-9000000000-91a94dcd78168a9329dd | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-9800000000-6a3dc0c3384cd6612eff | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-9200000000-5a05142154c02577b232 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-2d6778d58ba8e8ea00a8 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-ed3177cddff3fa618b12 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-6900000000-25ce7fee81ab8707f58b | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4m-9000000000-5ada47c45a2fe1735d19 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-87ba7764343ecec4c93f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-5900000000-f86b22df61c18f43f2a1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-60d871af25b43ebc5562 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4m-9000000000-5a65545c973f8321f4b1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-dfada72bb790844e1ef7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-29ce8ae76e2c33b1b8ac | 2021-09-25 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 7760 |
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ChEMBL ID | CHEMBL18893 |
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KEGG Compound ID | C08380 |
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Pubchem Compound ID | 8051 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 5672 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03671 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBM14-A:DBM14-A |
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EAFUS ID | 1580 |
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Dr. Duke ID | 2-HEPTANONE|HEPTAN-2-ONE|METHYL-N-AMYLKETONE|HEPTANONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001254 |
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HET ID | HTX |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 110-43-0 |
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GoodScent ID | rw1002111 |
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SuperScent ID | 8051 |
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Wikipedia ID | 2-Heptanone |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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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soap |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| cinnamon |
- 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.
| spicy |
- 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.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coconut |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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