| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 12:40:14 UTC |
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| Update date | 2018-05-04 14:16:31 UTC |
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| FoodComEx ID | PC001207 |
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| FoodDB Record | FDB008052 |
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| Chemical Information |
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| Name | Methyl heptanoate |
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| Description | Methyl heptanoate 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. Fatty acid methyl esters are used to produce detergents and biodiesel. In fact, most of the molecules in biodiesel are fatty acid methyl esters, usually obtained from vegetable oils by transesterification. Methyl heptanoate is a very hydrophobic molecule, practically insoluble in water. Methyl heptanoate is a sweet, berry, and floral tasting compound. Methyl heptanoate has been detected in several different foods, such as asian pears, evergreen blackberries, pepper (C. frutescens), and pepper (spice). |
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| CAS Number | 106-73-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| FEMA 2705 | db_source | | Heptanoic acid methyl ester | biospider | | Heptanoic acid, methyl ester | biospider | | Methyl enanthate | biospider | | Methyl ester of heptanoic acid | biospider | | Methyl heptanoate | db_source | | Methyl heptoate | biospider | | Methyl heptylate | biospider | | Methyl n-heptanoate | biospider | | Methyl n-heptylate | biospider | | Methyl oenanthylate | biospider |
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| Chemical Formula | C8H16O2 |
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| IUPAC name | methyl heptanoate |
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| InChI Identifier | InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 |
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| InChI Key | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCC(=O)OC |
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| Average Molecular Weight | 144.2114 |
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| Monoisotopic Molecular Weight | 144.115029756 |
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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 | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Fp -55.8° | 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 | U098 |
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| Toronto Research Chemicals | H998465 |
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