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| Record Information |
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| Version | 4.0 |
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| Status | Detected but not Quantified |
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| Creation Date | 2012-09-11 17:43:16 UTC |
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| Update Date | 2019-07-31 22:49:31 UTC |
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| HMDB ID | HMDB0031445 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Undecane |
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| Description | Undecane, also known as CH3-[CH2]9-CH3 or hendekan, 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. Thus, undecane is considered to be a hydrocarbon lipid molecule. Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. For example, if one is 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. Undecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, undecane has been detected, but not quantified in, cardamoms. This could make undecane a potential biomarker for the consumption of these foods. Since the boiling point of undecane (196 °C) is well known, it may be used as a comparison for retention times in a gas chromatograph for molecules whose structure has been freshly elucidated. It has 159 isomers. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants. |
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| Structure | |
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| Synonyms | | Value | Source |
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| CH3-[CH2]9-CH3 | ChEBI | | Hendecane | ChEBI | | Hendekan | ChEBI | | N-Undecane | ChEBI | | Undekan | ChEBI |
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| Chemical Formula | C11H24 |
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| Average Molecular Weight | 156.3083 |
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| Monoisotopic Molecular Weight | 156.187800768 |
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| IUPAC Name | undecane |
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| Traditional Name | undecane |
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| CAS Registry Number | 1120-21-4 |
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| SMILES | CCCCCCCCCCC |
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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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| Chemical Taxonomy |
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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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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4l-9000000000-3b14c66dbcb7dadff256 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-f805eba4b3f7bc1e0ad7 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9000000000-531ffbd4e0c13e7c70a4 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-f52ef10aa893b46474af | Spectrum | | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-0a4i-9800000000-e16f69b0d73326e5e760 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4l-9000000000-3b14c66dbcb7dadff256 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-f805eba4b3f7bc1e0ad7 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9000000000-531ffbd4e0c13e7c70a4 | Spectrum | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-f52ef10aa893b46474af | Spectrum | | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-0a4i-9800000000-e16f69b0d73326e5e760 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0adv-9200000000-565edad68debdb128631 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-15da955a42abe4122baa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4900000000-77ab22ced3a4108990b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-83d69bc58fb2c54f4d6e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-9ed56ae0f65888639ca4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-4d5492fe34ce2c0ebed1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9800000000-9c81ef9be9c5f91ed2c4 | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-052f-9000000000-fa9a109c9586ea5b171c | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Biological Properties |
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| Cellular Locations | |
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| Biospecimen Locations | - Breath
- Feces
- Saliva
- Urine
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| Tissue Locations | Not Available |
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| Pathways | |
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| Normal Concentrations |
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| Breath | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Saliva | Detected but not Quantified | | Adult (>18 years old) | Not Specified | Normal | | details | | Urine | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details |
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| Abnormal Concentrations |
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| Breath | Detected but not Quantified | | Children (1-13 years old) | Not Specified | Asthma | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Clostridium difficile infection | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Nonalcoholic fatty liver disease (NAFLD) | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Ulcerative colitis | | details |
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| Associated Disorders and Diseases |
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| Disease References | | Asthma |
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- Dallinga JW, Robroeks CM, van Berkel JJ, Moonen EJ, Godschalk RW, Jobsis Q, Dompeling E, Wouters EF, van Schooten FJ: Volatile organic compounds in exhaled breath as a diagnostic tool for asthma in children. Clin Exp Allergy. 2010 Jan;40(1):68-76. doi: 10.1111/j.1365-2222.2009.03343.x. Epub 2009 Sep 28. [PubMed:19793086 ]
| | Nonalcoholic fatty liver disease |
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- Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
| | Ulcerative colitis |
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- Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
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| Associated OMIM IDs | |
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| External Links |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FooDB ID | FDB005363 |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 13619 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | CPD-9289 |
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| BiGG ID | Not Available |
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| Wikipedia Link | Undecane |
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| METLIN ID | Not Available |
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| PubChem Compound | 14257 |
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| PDB ID | Not Available |
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| ChEBI ID | 46342 |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Download (PDF) |
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| General References | - (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .
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