| 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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