| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:27:40 UTC |
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| Update date | 2017-01-19 02:36:11 UTC |
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| FoodComEx ID | PC000045 |
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| FoodDB Record | FDB000700 |
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| Chemical Information |
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| Name | Undecanoic acid |
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| Description | Undecylic acid (systematically named undecanoic acid) is a flavouring ingredient. It is a naturally-occurring carboxylic acid with chemical formula CH3(CH2)9COOH (Wikipedia). Undecanoic acid is found in many foods, some of which are coconut, fruits, fats and oils, and rice. |
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| CAS Number | 112-37-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Decanecarboxylate | biospider | | 1-Decanecarboxylic acid | biospider | | CH3-[CH2]9-COOH | ChEBI | | Decane-1-carboxylic acid | db_source | | FEMA 3245 | db_source | | Hendecanoate | biospider | | Hendecanoic acid | db_source | | N-Undecanoate | biospider | | N-Undecanoic acid | biospider | | N-Undecoate | biospider | | N-Undecoic acid | biospider | | N-Undecylate | biospider | | N-Undecylic acid | biospider | | UDA | ChEBI | | Undecanoate | biospider | | Undecoate | Generator | | Undecoic acid | biospider | | Undecylate | biospider | | Undecylic acid | db_source | | Undekansaeure | ChEBI |
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| Chemical Formula | C11H22O2 |
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| IUPAC name | undecanoic acid |
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| InChI Identifier | InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) |
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| InChI Key | ZDPHROOEEOARMN-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCC(O)=O |
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| Average Molecular Weight | 186.2912 |
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| Monoisotopic Molecular Weight | 186.161979948 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 acids and conjugates |
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| Direct Parent | Medium-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Medium-chain fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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 | 4.42 | SANGSTER (1993) |
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| Experimental Water Solubility | 0.0522 mg/mL at 30 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp 28.2-28.6° | 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 | Production upon request, up to 3 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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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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| Commercial Vendors |
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| AKSci | 2175AA |
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| Cayman Chemical | 19721 |
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| MetaSci | HMDB0000947 |
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| Sigma-Aldrich | HMDB0000947 |
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| Toronto Research Chemicals | U788850 |
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