| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 12:38:50 UTC |
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| Update date | 2018-05-04 14:20:16 UTC |
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| FoodComEx ID | PC001205 |
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| FoodDB Record | FDB012084 |
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| Chemical Information |
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| Name | Methyl butyrate |
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| Description | Found in many fruits, e.g. apple juice, apricot, blackberry, nectarine etc., also present in cheeses, butter, milk, white wine, coffee and black tea. Flavouring ingredient |
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| CAS Number | 623-42-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Butanoic acid, methyl ester | biospider | | Butyrate methyl ester | Generator | | Butyric acid, methyl ester | biospider | | Methyl butanoate | biospider | | Methyl butyrate | db_source | | Methyl ester of butanoic acid | biospider | | Methyl n-butanoate | biospider | | Methyl n-butyrate | manual | | n-Butyric acid methyl ester | biospider |
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| Chemical Formula | C5H10O2 |
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| IUPAC name | methyl butanoate |
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| InChI Identifier | InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 |
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| InChI Key | UUIQMZJEGPQKFD-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCC(=O)OC |
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| Average Molecular Weight | 102.1317 |
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| Monoisotopic Molecular Weight | 102.068079564 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
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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 methyl esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid methyl ester
- Methyl 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 | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 1.29 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 15 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp -95° | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 ml |
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| Delivery Time | 2 weeks |
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| Storage Form | liquid |
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| Storage Conditions | -18°C |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | 8838AJ |
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| Toronto Research Chemicals | M295045 |
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