Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:23 UTC |
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Update date | 2018-05-28 23:39:30 UTC |
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Primary ID | FDB012825 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cyclohexyl butanoate |
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Description | Cyclohexyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Cyclohexyl butanoate. |
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CAS Number | 1551-44-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Cyclohexyl butanoic acid | Generator | Butanoic acid, cyclohexyl ester | HMDB | Butyric acid, cyclohexyl ester | HMDB | Cyclohexanol butanoate | HMDB | Cyclohexanyl butyrate | HMDB | Cyclohexyl butyrate | HMDB | Cyclohexyl N-butyrate | HMDB | Cyclohexyl-N-butyrate | HMDB | FEMA 2351 | HMDB | N-Butyric acid cyclohexyl ester | HMDB | Cyclohexyl butanoate | db_source | Cyclohexyl n-butyrate | biospider | Cyclohexyl-n-butyrate | biospider | N-butyric acid cyclohexyl ester | biospider |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | cyclohexyl butanoate |
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InChI Identifier | InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3 |
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InChI Key | VZHUBBUZNIULNM-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OC1CCCCC1 |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | Not Available |
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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 70.55%; H 10.66%; O 18.80% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 212° | DFC |
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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 | d 0.95 | DFC |
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Refractive Index | n25D 1.4423 | 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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GC-MS | Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum | splash10-008l-9000000000-d3da9d578d4b3ffd657f | Spectrum | GC-MS | Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum | splash10-007x-9000000000-14210e7987483ed12284 | Spectrum | GC-MS | Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum | splash10-008i-9000000000-b7e7f9b829c5922b3648 | Spectrum | GC-MS | Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum | splash10-008l-9000000000-d3da9d578d4b3ffd657f | Spectrum | GC-MS | Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum | splash10-007x-9000000000-14210e7987483ed12284 | Spectrum | GC-MS | Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum | splash10-008i-9000000000-b7e7f9b829c5922b3648 | Spectrum | Predicted GC-MS | Cyclohexyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-008c-9100000000-c0e7bade1cfd4dd14b00 | Spectrum | Predicted GC-MS | Cyclohexyl butanoate, 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 | splash10-00di-6900000000-3b913848df0857420d2d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ul0-9300000000-4dfab225507f3e06e23b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-1ecc2ac1e5181b2becc5 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-6900000000-5b325ffc81704930d0e6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-9200000000-0c8fc855eef68f61625e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-cb1a6cc7f8d42dd837d6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-b3bb95e47d701f356c94 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9000000000-510f69010efa9aef7d79 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001l-9000000000-cdf2a9a476daa4307475 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9100000000-5c9442cf81d189de1adb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-abd458288d2de8b4ba69 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-dc0222aba3835b8617f2 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 213165 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 243783 |
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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 | HMDB34427 |
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CRC / DFC (Dictionary of Food Compounds) ID | CXZ69-U:HLY84-N |
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EAFUS ID | 798 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | rw1017411 |
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SuperScent ID | 243783 |
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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 | Flavor | Citations |
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apple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- 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.
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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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