| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 12:39:33 UTC |
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| Update date | 2018-05-04 14:19:35 UTC |
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| FoodComEx ID | PC001206 |
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| FoodDB Record | FDB003337 |
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| Chemical Information |
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| Name | Methyl caprylate |
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| Description | Methyl caprylate is a flavouring agent. Present in many fruits, e.g. apple, apricot, grape, blackberry, cherimoya etc. It is also found in tea, chinese cinnamon and pepper (spice). |
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| CAS Number | 111-11-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Caprylic acid methyl ester | biospider | | Fatty acids, C6-12, Me esters | biospider | | FEMA 2728 | db_source | | Methyl caprylate | db_source | | Methyl ester octanoic acid | biospider | | Methyl ester of octanoic acid | biospider | | Methyl n-octanoate | biospider | | Methyl octanoate | db_source | | Methyl octylate | biospider | | N-caprylic acid methyl ester | biospider | | Octanoic acid methyl ester | biospider | | Octanoic acid, methyl ester | biospider | | Uniphat A20 | biospider |
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| Chemical Formula | C9H18O2 |
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| IUPAC name | methyl octanoate |
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| InChI Identifier | InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 |
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| InChI Key | JGHZJRVDZXSNKQ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCC(=O)OC |
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| Average Molecular Weight | 158.238 |
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| Monoisotopic Molecular Weight | 158.13067982 |
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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 | Not Available | |
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| Experimental Water Solubility | 0.0644 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | -40 oC | |
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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 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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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 | G191 |
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| AKSci | J10159 |
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| Toronto Research Chemicals | M324490 |
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