| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:16 UTC |
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| Update date | 2019-11-26 03:00:03 UTC |
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| Primary ID | FDB004501 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Hex-cis-3-enyl propionate |
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| Description | Cis-3-hexenyl propanoate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters 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). Cis-3-hexenyl propanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-3-hexenyl propanoate is an apple, fresh, and fruity tasting compound found in fruits, herbs and spices, and tea, which makes cis-3-hexenyl propanoate a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| cis-3-Hexenyl propanoic acid | Generator | | (3Z)-3-Hexenyl propionate | HMDB | | (Z)-3-Hexen-1-ol, propanoate | HMDB | | (Z)-3-Hexenyl propanoate | HMDB | | (Z)-3-Hexenyl propionate | HMDB | | (Z)-Hex-3-enyl propionate | HMDB | | 1-Propanoate(3Z)-3-hexen-1-ol | HMDB | | 3-Hexenyl propionate | HMDB | | beta ,Laquo gammaraquo -hexenyl propanoate, cis | HMDB | | beta,gamma-Hexenyl propanoate | HMDB | | cis-3-Hexenyl N-propionate | HMDB | | cis-3-Hexenyl propionate | HMDB | | cis-beta -Hexenyl propionate | HMDB | | cis-beta-Hexenyl propionate | HMDB | | FEMA 3933 | HMDB | | Is-3-hexenyl N-propionate | HMDB | | Propanoate(3Z)-3-hexen-1-ol | HMDB | | Propanoate(Z)-3-hexen-1-ol | HMDB | | Propanoic acid, (Z)-3-hexenyl ester | HMDB | | Propionate(Z)-3-hexen-1-ol | HMDB | | Propionic acid cis-3-hexenyl ester | HMDB | | (3Z)-Hex-3-en-1-yl propanoic acid | HMDB | | Hex-cis-3-enyl propionic acid | Generator |
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| Predicted Properties | |
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| Chemical Formula | C9H16O2 |
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| IUPAC name | (3Z)-hex-3-en-1-yl propanoate |
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| InChI Identifier | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- |
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| InChI Key | LGTLDEUQCOJGFP-WAYWQWQTSA-N |
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| Isomeric SMILES | CC\C=C/CCOC(=O)CC |
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| Average Molecular Weight | 156.2221 |
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| Monoisotopic Molecular Weight | 156.115029756 |
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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: Biological location: Source: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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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 | Hex-cis-3-enyl propionate, non-derivatized, GC-MS Spectrum | splash10-0arr-9000000000-113566c588d8678c8221 | Spectrum | | GC-MS | Hex-cis-3-enyl propionate, non-derivatized, GC-MS Spectrum | splash10-0arr-9000000000-113566c588d8678c8221 | Spectrum | | Predicted GC-MS | Hex-cis-3-enyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9000000000-875ce5a040a461887480 | Spectrum | | Predicted GC-MS | Hex-cis-3-enyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hex-cis-3-enyl propionate, 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 | splash10-0a4i-7900000000-b2a72bdd27c5d789b4e9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9100000000-24c0e9d6571aa302eb89 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-5684bf961afaf3ac457e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9700000000-e18c9124e01ba5090dfd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-9100000000-74e250270c45971a08a6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-b00d310af5745b23e9d8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05fs-9200000000-91a7bdf869590a7d328b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-204f0f5643623000282a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0603-9000000000-89352523104172ff3f03 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a59-9000000000-e3ae63841aa9c4f57a06 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-fd1bd0f850efa172a0c2 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-93ec6f12da9729247455 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | HEX-CIS-3-ENYL-PROPIONATE |
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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 | Not Available |
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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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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