Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:58 UTC |
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Update date | 2019-11-26 03:18:49 UTC |
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Primary ID | FDB020361 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isopropyl formate |
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Description | Isopropyl formate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isopropyl formate is a cocoa, ethereal, and solvent tasting compound. Isopropyl formate has been detected, but not quantified in, several different foods, such as oyster mushrooms (Pleurotus ostreatus), robusta coffees (Coffea canephora), fruits, common mushrooms (Agaricus bisporus), and mushrooms. This could make isopropyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopropyl formate. |
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CAS Number | 625-55-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Isopropyl formic acid | Generator | 1-Methylethyl formate | HMDB | FEMA 2944 | HMDB | Formic acid 1-methylethyl ester | HMDB | Formic acid isopropyl ester | HMDB, MeSH | Formic acid, 1-methylethyl ester | HMDB | Formic acid, 2-propyl ester | HMDB | Formic acid, isopropyl ester | HMDB | HCOOCH(CH3)2 | HMDB | Isopropyl methanoate | HMDB | Methylethyl formate | HMDB | Propan-2-yl formic acid | Generator | Isopropyl formate | MeSH |
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Predicted Properties | |
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Chemical Formula | C4H8O2 |
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IUPAC name | propan-2-yl formate |
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InChI Identifier | InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3 |
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InChI Key | RMOUBSOVHSONPZ-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)OC=O |
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Average Molecular Weight | 88.1051 |
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Monoisotopic Molecular Weight | 88.0524295 |
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Classification |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | -80 oC | |
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Boiling Point | Bp 67.5-68° | DFC |
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Experimental Water Solubility | 20.7 mg/mL at 25 oC | WAKITA,K et al. (1986) |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Isopropyl formate, non-derivatized, GC-MS Spectrum | splash10-0007-9000000000-0968ec9561e5c96369e0 | Spectrum | GC-MS | Isopropyl formate, non-derivatized, GC-MS Spectrum | splash10-0007-9000000000-f684de40bfbe24a368ed | Spectrum | GC-MS | Isopropyl formate, non-derivatized, GC-MS Spectrum | splash10-0007-9000000000-0968ec9561e5c96369e0 | Spectrum | GC-MS | Isopropyl formate, non-derivatized, GC-MS Spectrum | splash10-0007-9000000000-f684de40bfbe24a368ed | Spectrum | Predicted GC-MS | Isopropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-fdd8d5ee0e0d7c175f8e | Spectrum | Predicted GC-MS | Isopropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isopropyl formate, 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 | splash10-000i-9000000000-95d6612fe87c2d93f6d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-4d2a2d7c5930ca5fa2d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9000000000-898ba70e57094d7f0385 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-0b7de0111ed7fa8da800 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-e2e5df98f65e33e7dee4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-3bc394acbbb54866d6a3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-068fa56ebd1b21d7eed6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-d948d5d95ae14e701f57 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-7dd9b6d60c5beb01f506 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-467bcc694d7e36fca641 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-cc1d447c8fe659f1e423 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-35c45eae6183d1fbbd59 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 11755 |
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ChEMBL ID | CHEMBL3184082 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12257 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40579 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFP10-N:MQD12-B |
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EAFUS ID | 1918 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1020301 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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ethereal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| solvent |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cocoa |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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