Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:59 UTC |
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Update date | 2019-11-26 03:06:08 UTC |
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Primary ID | FDB012082 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl butyrate |
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Description | Present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Flavouring ingredient
Ethyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3, with one oxygen having a double bond. It is soluble in propylene glycol, paraffin oil and kerosene.; It can be synthesized by reacting ethanol and butyric acid. This is a condensation reaction, meaning water is produced in the reaction as a byproduct. Ethyl butyrate is found in many foods, some of which are fig, citrus, passion fruit, and apple. |
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CAS Number | 105-54-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Butanoic acid ethyl ester | ChEBI | Butyric acid ethyl ester | ChEBI | Ethyl 1-butyrate | ChEBI | Ethyl butanoate | ChEBI | Ethyl ester OF butanoic acid | ChEBI | Ethyl N-butanoate | ChEBI | Ethyl N-butyrate | ChEBI | N-Butyric acid ethyl ester | ChEBI | Butanoate ethyl ester | Generator | Butyrate ethyl ester | Generator | Ethyl 1-butyric acid | Generator | Ethyl butanoic acid | Generator | Ethyl ester OF butanoate | Generator | Ethyl N-butanoic acid | Generator | Ethyl N-butyric acid | Generator | N-Butyrate ethyl ester | Generator | Ethyl butyric acid | Generator | Butyric ester | HMDB | Butyric ether | HMDB | FEMA 2427 | HMDB | Ethyl butyrate | db_source | Ethyl ester of butanoic acid | biospider | Ethyl n-butanoate | biospider | Ethyl n-butyrate | biospider | N-butyric acid ethyl ester | biospider |
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Predicted Properties | |
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Chemical Formula | C6H12O2 |
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IUPAC name | ethyl butanoate |
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InChI Identifier | InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 |
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InChI Key | OBNCKNCVKJNDBV-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OCC |
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Average Molecular Weight | 116.1583 |
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Monoisotopic Molecular Weight | 116.083729628 |
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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 acyclic compound
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Molecular Framework | Aliphatic acyclic 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 62.04%; H 10.41%; O 27.55% | DFC |
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Melting Point | Fp -93.3° | DFC |
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Boiling Point | Bp 119.9° | DFC |
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Experimental Water Solubility | 4.9 mg/mL at 20 oC | RIDDICK,JA et al. (1986) |
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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 | d04 0.9 | DFC |
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Refractive Index | n20D 1.4000 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0096-9000000000-92f15d6d1e57255a3478 | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00g3-9000000000-78bbe008aa184177c5ca | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00du-9000000000-5cfbe6fd33a8e1accffd | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00du-9000000000-c6cfb5c94d0be8f6153a | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0096-9000000000-8f2e75f476f548f5d68d | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00g3-9000000000-78bbe008aa184177c5ca | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00du-9000000000-5cfbe6fd33a8e1accffd | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00du-9000000000-c6cfb5c94d0be8f6153a | Spectrum | GC-MS | Ethyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0096-9000000000-8f2e75f476f548f5d68d | Spectrum | Predicted GC-MS | Ethyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9000000000-681e8d0e7e97ea57bfbb | Spectrum | Predicted GC-MS | Ethyl butyrate, 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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MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0002-9200000000-3568e345aee8469c2994 | Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-03di-0900000000-32a00a5f041be990cde0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-7900000000-ea02ea57673f2490b51a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xs-9100000000-df0b54ac1fa8525b1134 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-7cbb94a53431764f494f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9800000000-8c3309a6f50be5bc0172 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9200000000-66220671a69653c03e79 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kg-9000000000-4d7029f372de06bbfb66 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kk-9100000000-04d594827ffb1ee4fcf6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-79ee53f899ebd32622e2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-caf247292d3074b4c7f6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-9000000000-d9c4257770ffe04a8c1f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-943b0d60015b8b4d4e42 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6c6087ea2f0351280d9e | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 7475 |
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ChEMBL ID | CHEMBL44800 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7762 |
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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 | HMDB33889 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCX15-D:HCZ89-M |
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EAFUS ID | 1159 |
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Dr. Duke ID | BUTANOIC-ACID-ETHYL-ESTER|ETHYL-BUTYRATE |
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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 | 105-54-4 |
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GoodScent ID | rw1004791 |
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SuperScent ID | 7762 |
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Wikipedia ID | Ethyl_butyrate |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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 |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| banana |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| juicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruit |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cognac |
- 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 | show |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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