| 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 | It is used in food flavouring. |
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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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| 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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| 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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| 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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