| 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 23:39:31 UTC |
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| Primary ID | FDB012827 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Cyclohexyl pentanoate |
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| Description | Cyclohexyl pentanoate 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 pentanoate. |
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| CAS Number | 1551-43-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Cyclohexyl pentanoic acid | Generator | | 1-Cyclohexyl pentanoate | HMDB | | Cyclohexyl N-valerate | HMDB | | Cyclohexyl valerate | HMDB | | Pentanoic acid, cyclohexyl ester | HMDB | | Cyclohexyl n-valerate | biospider | | Cyclohexyl pentanoate | db_source |
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| Predicted Properties | |
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| Chemical Formula | C11H20O2 |
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| IUPAC name | cyclohexyl pentanoate |
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| InChI Identifier | InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3 |
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| InChI Key | YLCHTSSXNSNXSW-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCC(=O)OC1CCCCC1 |
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| Average Molecular Weight | 184.2753 |
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| Monoisotopic Molecular Weight | 184.146329884 |
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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 |
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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 71.70%; H 10.94%; O 17.36% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp6 93° | 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 | d254 0.93 | DFC |
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| Refractive Index | n25D 1.4439 | 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 pentanoate, non-derivatized, GC-MS Spectrum | splash10-0pc9-9100000000-97888717f3890d192d1b | Spectrum | | GC-MS | Cyclohexyl pentanoate, non-derivatized, GC-MS Spectrum | splash10-0pc9-9100000000-97888717f3890d192d1b | Spectrum | | Predicted GC-MS | Cyclohexyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053r-9200000000-1273f53f8aacbc5d124e | Spectrum | | Predicted GC-MS | Cyclohexyl pentanoate, 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 | splash10-000i-6900000000-cfc6517ff74073e43ea0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f8i-9300000000-239237874e80398d2f85 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-923ebdb6c5050e50f4c9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-5900000000-19596abb47f053e89b2f | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9400000000-568c5fe6f82b426fa5ae | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-5aff4ec170b67969b892 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-9800000000-69a34dc5c0cab9228816 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-24771bb0fae095f5f517 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-015a-9000000000-1b99f341e806009043cd | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-e69c2a4f40aabfbd503d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5c-9000000000-c5972d47a644a7fb9b38 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-e6e48265fc7e4bafa610 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 66412 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 73772 |
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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 | HMDB34429 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CXZ69-U:HLY87-Q |
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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 | 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 | 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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