| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:36 UTC |
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| Update date | 2019-11-26 02:58:16 UTC |
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| Primary ID | FDB002985 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Cyclohexaneundecanoic acid |
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| Description | Cyclohexaneundecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on Cyclohexaneundecanoic acid. |
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| CAS Number | 4277-62-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Cyclohexaneundecanoate | Generator | | Omega-cyclohexylundecanoic acid | MeSH | | 11-Cyclohexylundecanoic acid | HMDB | | Cyclohexylundecanoic acid | HMDB | | Cyclohexaneundecanoic acid | KEGG | | 11-Cyclohexylundecanoate | Generator | | omega-Cyclohexylundecanoic acid | biospider |
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| Predicted Properties | |
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| Chemical Formula | C17H32O2 |
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| IUPAC name | 11-cyclohexylundecanoic acid |
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| InChI Identifier | InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19) |
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| InChI Key | WFTPSUGFEZHCGU-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CCCCCCCCCCC1CCCCC1 |
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| Average Molecular Weight | 268.4348 |
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| Monoisotopic Molecular Weight | 268.240230268 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Long-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Long-chain fatty acid
- Carbocyclic fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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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| 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 | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 76.06%; H 12.01%; O 11.92% | DFC |
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| Melting Point | Mp 55.4-56.6° | DFC |
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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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| Predicted GC-MS | Cyclohexaneundecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-003u-6920000000-0a90ee737e6f6ed04b7f | Spectrum | | Predicted GC-MS | Cyclohexaneundecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00gi-9740000000-b3f11988f81d4232db49 | Spectrum | | Predicted GC-MS | Cyclohexaneundecanoic acid, 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 | splash10-0udi-0090000000-a781255fdf48124a2ca0 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-107j-5690000000-f6049e66f75536e40535 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06uv-7920000000-06e0999ef4e7a02dd360 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-160cafd6bb10272fb0b9 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ba-1090000000-3193e5c508d276cdd148 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9330000000-888ab17af29346972dc6 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uyi-2190000000-b89119b0b8ec2214a690 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kuv-9530000000-4542f83e762a9b1204d9 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0532-9100000000-915adb9e18a67d0bc3ef | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-2e0b01048ab8e615cf32 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0090000000-9736737fa63391f1a755 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-5940000000-07ba8c42dd18aa0874b7 | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 167310 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C12100 |
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| Pubchem Compound ID | 192796 |
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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 | HMDB30997 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPR97-J:CPR97-J |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00000349 |
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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 | Not Available |
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| SuperScent ID | Not Available |
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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 | Not Available |
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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 | |
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