| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 12:41:50 UTC |
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| Update date | 2018-05-04 14:16:21 UTC |
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| FoodComEx ID | PC001208 |
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| FoodDB Record | FDB003305 |
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| Chemical Information |
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| Name | Methyl nonanoate |
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| Description | Flavouring ingredient. Isolated from cloves, hops, hyssop oil, vanilla and some wines. Methyl nonanoate is found in many foods, some of which are cereals and cereal products, fruits, herbs and spices, and alcoholic beverages. |
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| CAS Number | 1731-84-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| FEMA 2724 | db_source | | Methyl ester nonanoate | Generator | | Methyl ester nonanoic acid | biospider | | Methyl n-nonanoate | biospider | | Methyl N-nonanoic acid | Generator | | Methyl nonanoate | biospider | | Methyl nonylate | ChEBI | | Methyl nonylic acid | Generator | | Methyl pelargonate | biospider | | Methyl pelargonic acid | Generator | | Nonanoic acid methyl ester | biospider | | Pelargonate methyl ester | Generator | | Pelargonic acid methyl ester | biospider |
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| Chemical Formula | C10H20O2 |
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| IUPAC name | methyl nonanoate |
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| InChI Identifier | InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3 |
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| InChI Key | IJXHLVMUNBOGRR-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCC(=O)OC |
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| Average Molecular Weight | 172.2646 |
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| Monoisotopic Molecular Weight | 172.146329884 |
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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 | 4.32 | TEWARI,YB ET AL. (1982) |
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| Experimental Water Solubility | 0.0229 mg/mL at 25 oC | WASIK,SP et al. (1981) |
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| Melting Point | Mp -35° | 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 | 8243AL |
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| Toronto Research Chemicals | M225585 |
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