Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:44 UTC |
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Update date | 2018-05-28 23:11:35 UTC |
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Primary ID | FDB003279 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl isobutyrate |
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Description | Found in various fruits, e.g. apple, banana, kumquat peel, wild blueberry, strawberryand is also present in French fried potato, dill herb and Russian champagnes. Flavouring agent. |
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CAS Number | 547-63-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Methyl isobutyric acid | Generator | 2-Methyl-propanoic acid, methyl ester | HMDB | FEMA 2694 | HMDB | Isobutyric acid methyl ester | HMDB | Methyl 2-methylpropanoate | HMDB | Methyl 2-methylpropionate | HMDB | Methyl isobutanoate | HMDB | Propanoic acid, 2-methyl-, methyl ester | HMDB | Methyl isobutyrate | db_source |
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Predicted Properties | |
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Chemical Formula | C5H10O2 |
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IUPAC name | methyl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 |
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InChI Key | BHIWKHZACMWKOJ-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)C(C)C |
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Average Molecular Weight | 102.1317 |
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Monoisotopic Molecular Weight | 102.068079564 |
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Classification |
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Description | belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Methyl esters |
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Alternative Parents | |
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Substituents | - Methyl ester
- Monocarboxylic acid or derivatives
- 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 | |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 58.80%; H 9.87%; O 31.33% | DFC |
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Melting Point | -84.7 oC | |
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Boiling Point | Bp 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 | d04 0.91 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 10571 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11039 |
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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 | HMDB31249 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVK55-C:CVK59-G |
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EAFUS ID | 2376 |
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Dr. Duke ID | METHYL-ISOBUTYRATE |
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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 | 547-63-7 |
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GoodScent ID | rw1008761 |
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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 | Flavor | Citations |
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flower |
- 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
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple |
- 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.
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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 | — 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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