Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:51 UTC |
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Update date | 2020-09-17 15:32:11 UTC |
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Primary ID | FDB011831 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Undecanone |
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Description | 2-Undecanone, also known as undecan-2-one or rue 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). 2-Undecanone is a ketone, also known as methyl nonyl ketone (MNK). Like most methyl ketones, 2-undecanone undergoes a haloform reaction when in the presence of a base. For example, the reaction between 2-undecanone and sodium hypochlorite yields sodium decanoate, chloroform, and sodium hydroxide. 2-Undecanone is a very hydrophobic molecule, practically insoluble in water but it is soluble in ethanol, benzene, chloroform, and acetone. 2-Undecanone is found in palm kernel oil and soya bean oil. 2-Undecanone is an important constituent of rue oil (Ruta graveolens) and found in many other essential oils. Also found in black currant buds, raspberry, black berry peach and other fruits. 2-Undecanone is used in flavourings. It is found naturally in bananas, cloves, ginger, guava, strawberries, and wild-grown tomatoes. 2-Undecanone is used in the perfumery and flavoring industries, but because of its strong odor it is primarily used as an insect repellent or animal repellent. |
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CAS Number | 112-12-9 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hendecanone | ChEBI | Methyl nonyl ketone | ChEBI | Rue ketone | ChEBI | Undecan-2-one | Kegg | BioUD | MeSH | 2-Oxoundecane | HMDB | Enodyl | HMDB | FEMA 3093 | HMDB | Ketone, methyl nonyl | HMDB | Luparone | HMDB | Methyl N-nonyl ketone | HMDB | Methyl-N-nonylketone | HMDB | Methylnonylketone | HMDB | MGK Dog AMP MNK | HMDB | Nonyl methyl ketone | HMDB | Undecanone | HMDB | Undecanone-(2) | HMDB | 2-Undecanone | ChEBI | Methyl n-nonyl ketone | biospider | Methyl-n-nonylketone | biospider | MGK dog & | biospider | MGK dog AMP mnk | HMDB | MNK | biospider |
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Predicted Properties | |
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Chemical Formula | C11H22O |
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IUPAC name | undecan-2-one |
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InChI Identifier | InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 |
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InChI Key | KYWIYKKSMDLRDC-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCC(C)=O |
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Average Molecular Weight | 170.2918 |
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Monoisotopic Molecular Weight | 170.167065326 |
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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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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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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 77.58%; H 13.02%; O 9.40% | DFC |
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Melting Point | Fp 15° | DFC |
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Boiling Point | Bp12 105-106° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 4.09 | TANII,H & HASHIMOTO,K (1986) |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-9000000000-3a214702b6cbf60221e0 | 2015-03-01 | View Spectrum | GC-MS | 2-Undecanone, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-0b50ecd5a4e139569f95 | Spectrum | GC-MS | 2-Undecanone, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-0b50ecd5a4e139569f95 | Spectrum | Predicted GC-MS | 2-Undecanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-52e32fb9de1c96bff48b | Spectrum | Predicted GC-MS | 2-Undecanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Undecanone, 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 - Orbitrap 0V, positive | splash10-00di-1900000000-89906bfdb8fd15dc3e5c | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 1V, positive | splash10-00di-4900000000-6cfac7427fb901f03031 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 1V, positive | splash10-00dj-9700000000-930ae54f023a5d43c2de | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 2V, positive | splash10-007k-9400000000-36183b22a3eed18d676e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 3V, positive | splash10-00l2-9100000000-682f78089ca57bf67bb9 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, positive | splash10-067j-9000000000-0d844bdca90f6040bcd2 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-066r-9000000000-2420c6c12132e66e4f55 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-0aor-9000000000-a88e63ec19747439bb4f | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, positive | splash10-0aor-9000000000-c6580cc292258ef555cc | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 11V, positive | splash10-0002-9100000000-6513e75c4f7025c63fa1 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 11V, positive | splash10-0a4i-9000000000-6069b457c0c038edb8df | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 11V, positive | splash10-0aor-9000000000-f9fafeb5ba834b1e6710 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 11V, positive | splash10-014i-9000000000-8470bd80251b1364df74 | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0900000000-8fcf8019b6b437d7957c | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-5900000000-c6f21e9a0d45a2555d70 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-3a81d8fd09c96d9c283e | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-8eaba4a1b4a022676078 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2900000000-4bd3f9e6cbf9a7cee068 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9300000000-ec90bdc81ba971e09058 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0aw9-9100000000-8b0a41317dc17902cd07 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-05525b2199b1f5c37c4a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-158a95c23b467002f89b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-7a5d95d357c6f78b7dc1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-9bafc5b07fd79d7c7131 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-e98fa3a724a5700aeeea | 2021-09-25 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 7871 |
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ChEMBL ID | CHEMBL1236582 |
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KEGG Compound ID | C01875 |
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Pubchem Compound ID | 8163 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17700 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB08688 |
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HMDB ID | HMDB33713 |
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CRC / DFC (Dictionary of Food Compounds) ID | GZS35-E:GZS35-E |
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EAFUS ID | 3800 |
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Dr. Duke ID | UNDECAN-2-ONE|METHYL-NONYL-KETONE|2-UNDECANONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00030758 |
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HET ID | UOC |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 112-12-9 |
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GoodScent ID | rw1021151 |
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SuperScent ID | 8163 |
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Wikipedia ID | 2-Undecanone |
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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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anti helmintic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | hirudicide | | | DUKE | irritant | | | DUKE | nematicide | 25491 | A substance used to destroy pests of the phylum Nematoda (roundworms). | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | 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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orange |
- 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
| fresh |
- 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
| green |
- 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
| iris |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| waxy |
- 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.
| creamy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fatty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| orris |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- 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 | 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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