Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:29 UTC |
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Update date | 2020-09-17 15:31:01 UTC |
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Primary ID | FDB004982 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Undecane |
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Description | Undecane, also known as CH3-[CH2]9-CH3 or n-undecane, an 11-carbon molecule, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Undecane has 159 isomers. Undecane is a hydrocarbon lipid molecule. It is very hydrophobic, practically insoluble in water and relatively neutral. Undecane has been detected in lime, cardamoms, oregano and allspice plants, dill leaf, and oil from black walnut, carrot leaf and coriander leaf (http://www.thegoodscentscompany.com/data/rw1040461.html#tooccur). Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. For example, when working with a 50 m crosslinked methyl silicone capillary column with an oven temperature increasing slowly, beginning around 60 °C, an 11-carbon molecule like undecane may be used as an internal standard to be compared with the retention times of other 10-, 11-, or 12- carbon molecules, depending on their structures. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants ( PMID: 29350346). |
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CAS Number | 1120-21-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C11H24 |
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IUPAC name | undecane |
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InChI Identifier | InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3 |
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InChI Key | RSJKGSCJYJTIGS-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCC |
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Average Molecular Weight | 156.3083 |
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Monoisotopic Molecular Weight | 156.187800768 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Alkanes |
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Alternative Parents | Not Available |
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Substituents | - Acyclic alkane
- Alkane
- 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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Ontology | No ontology term |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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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 | 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) | splash10-052f-9000000000-fa9a109c9586ea5b171c | 2015-03-01 | View Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-3b14c66dbcb7dadff256 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-f805eba4b3f7bc1e0ad7 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-531ffbd4e0c13e7c70a4 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-f52ef10aa893b46474af | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-0a4i-9800000000-e16f69b0d73326e5e760 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-3b14c66dbcb7dadff256 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-f805eba4b3f7bc1e0ad7 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-531ffbd4e0c13e7c70a4 | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-f52ef10aa893b46474af | Spectrum | GC-MS | Undecane, non-derivatized, GC-MS Spectrum | splash10-0a4i-9800000000-e16f69b0d73326e5e760 | Spectrum | Predicted GC-MS | Undecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0adv-9200000000-565edad68debdb128631 | Spectrum | Predicted GC-MS | Undecane, 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 | splash10-0a4i-0900000000-15da955a42abe4122baa | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4900000000-77ab22ced3a4108990b7 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-83d69bc58fb2c54f4d6e | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-9ed56ae0f65888639ca4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-4d5492fe34ce2c0ebed1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9800000000-9c81ef9be9c5f91ed2c4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-d2e6b423da7c99ff1988 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-d2e6b423da7c99ff1988 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-5900000000-1b86e44f61bb17996c50 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-9100000000-3f79b636fdbedd72cb64 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059l-9000000000-7455744c1576454be9d8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-aa50e01e1c28cd3c5571 | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 13619 |
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ChEMBL ID | CHEMBL132474 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14257 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 46342 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31445 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | UNDECANE|N-UNDECANE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | UND |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 1120-21-4 |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Undecane |
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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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alkane |
- 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
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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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