Record Information |
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Version | 1.0 |
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Created at | 2020-03-19 00:48:18 UTC |
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Updated at | 2020-12-07 19:07:36 UTC |
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CannabisDB ID | CDB000642 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | Methyl valerate |
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Description | Methyl valerate also known as methyl pentanoate 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 valerate is a very hydrophobic molecule, practically insoluble in water. In a very pure form (greater than 99.5%) it is used as a plasticizer in the manufacture of plastics. Methyl pentanoate is commonly used in fragrances, beauty care, soap, and laundry detergents. Methyl pentanoate is also used as a flavouring agent. It is a sweet, apple, and fruity tasting compound. Methyl pentanoate has been detected, but not quantified, in several different foods, such as tea, herbs and spices, asian pears, alcoholic beverages, and coffee and coffee products. Methyl pentanoate has also been reported to be a volatile component in cannabis samples (PMID: 26657499 ). |
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Structure | |
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Synonyms | Value | Source |
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Methyl pentanoic acid | Generator | FEMA 2752 | HMDB | Methyl ester OF pentanoic acid | HMDB | Methyl N-valerate | HMDB | Methyl valerate | HMDB | Methyl valerianate | HMDB | N-Valeric acid methyl ester | HMDB | Pentanoic acid, methyl ester | HMDB | Valeric acid methyl ester | HMDB | Valeric acid, methyl ester | HMDB |
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Chemical Formula | C6H12O2 |
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Average Molecular Weight | 116.16 |
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Monoisotopic Molecular Weight | 116.0837 |
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IUPAC Name | methyl pentanoate |
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Traditional Name | methyl valerate |
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CAS Registry Number | 624-24-8 |
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SMILES | CCCCC(=O)OC |
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InChI Identifier | InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 |
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InChI Key | HNBDRPTVWVGKBR-UHFFFAOYSA-N |
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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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: Industrial application: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | <25 °C | Wikipedia | Boiling Point | 126 °C | Wikipedia | Water Solubility | 5.06 mg/mL at 25 °C | Not Available | logP | 1.96 | Not Available |
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Predicted Properties | [] |
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Spectra |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-05g3-9000000000-3d3adbe1cca028b650fe | Spectrum | GC-MS | Methyl valerate, non-derivatized, GC-MS Spectrum | splash10-05g3-9000000000-6fe0175afcb595d513f3 | Spectrum | GC-MS | Methyl valerate, non-derivatized, GC-MS Spectrum | splash10-05ic-9000000000-ea14ad55305a1e4329ac | Spectrum | GC-MS | Methyl valerate, non-derivatized, GC-MS Spectrum | splash10-00fr-9000000000-d6018f997a3de662f274 | Spectrum | GC-MS | Methyl valerate, non-derivatized, GC-MS Spectrum | splash10-05g3-9000000000-6fe0175afcb595d513f3 | Spectrum | GC-MS | Methyl valerate, non-derivatized, GC-MS Spectrum | splash10-05ic-9000000000-ea14ad55305a1e4329ac | Spectrum | GC-MS | Methyl valerate, non-derivatized, GC-MS Spectrum | splash10-00fr-9000000000-d6018f997a3de662f274 | Spectrum | Predicted GC-MS | Methyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9100000000-8a8b8d0c8e5cb744f5e7 | Spectrum | Predicted GC-MS | Methyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Methyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-9500000000-3585c156b5515ed0618b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014u-9200000000-ff33dee65764531f32ff | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-2e80305ad0188aecdf51 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-5900000000-f2c8e6dfb2d3ccaf95bd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-9500000000-ffc8d38d77403813e356 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-3d2b8f2f0bb25659d022 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-57d639114f646b9b4356 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-0e1dc062d088749b7305 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0673-9200000000-9b31c17ac2c8afc8b858 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-4199311cd2329183f687 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-70dc69e295103d7cec27 | Spectrum |
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NMR | |
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Pathways |
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Pathways | Not Available |
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Protein Targets |
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Enzymes | Not Available |
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Transporters | Not Available |
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Metal Bindings | Not Available |
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Receptors | |
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Transcriptional Factors | Not Available |
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Concentrations Data |
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External Links |
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HMDB ID | HMDB0031207 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB003229 |
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KNApSAcK ID | C00053483 |
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Chemspider ID | 11706 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Methyl pentanoate |
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METLIN ID | Not Available |
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PubChem Compound | 12206 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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References |
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General References | - Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]
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