| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:33 UTC |
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| Update date | 2017-01-19 02:36:22 UTC |
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| FoodComEx ID | PC000410 |
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| FoodDB Record | FDB003230 |
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| Chemical Information |
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| Name | Pentanoic acid |
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| Description | Minor constituent of biological systems e.g. yeast fat, some plant oilsand is also present in blue cheeses, wines, apple, banana, morello cherry, cooked shrimp, scallop, roasted peanut, roasted filberts and other foodstuffs. Flavouring agent. Pentanoic acid is found in many foods, some of which are red raspberry, pepper (c. frutescens), tea, and fats and oils. |
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| CAS Number | 109-52-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Butanecarboxylate | biospider | | 1-Butanecarboxylic acid | biospider | | 1-Pentanoate | biospider | | 1-Pentanoic acid | biospider | | Butanecarboxylate | biospider | | Butanecarboxylic acid | biospider | | CH3-[CH2]3-COOH | ChEBI | | FEMA 3101 | db_source | | Kyselina valerova | HMDB | | N-BuCOOH | ChEBI | | N-C4H9COOH | HMDB | | n-Pentanoate | biospider | | n-Pentanoic acid | biospider | | n-Valerate | biospider | | n-Valeric acid | biospider | | Pentanoate | ChEBI | | Pentoate | biospider | | Pentoic acid | biospider | | Valerate | biospider | | Valerate, normal | Generator | | Valerianate | Generator | | Valerianic acid | ChEBI | | Valeriansaeure | ChEBI | | Valeriansaure | HMDB | | Valeric acid | biospider | | Valeric acid normal | HMDB | | Valeric acid, normal | ChEBI |
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| Chemical Formula | C5H10O2 |
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| IUPAC name | pentanoic acid |
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| InChI Identifier | InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) |
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| InChI Key | NQPDZGIKBAWPEJ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCC(O)=O |
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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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
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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 | Straight chain fatty acids |
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| Alternative Parents | |
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| Substituents | - 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 | 1.39 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 24 mg/mL at 25 oC | YALKOWSKY,SH & HE,Y (2003) |
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| Melting Point | Fp -34.5° | 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 500 mg |
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| Delivery Time | Not Available |
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| Storage Form | liquid |
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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 | I841 |
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| MetaSci | HMDB0000892 |
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| Sigma-Aldrich | HMDB0000892 |
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| Toronto Research Chemicals | V091415 |
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