Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:37 UTC |
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Update date | 2019-11-26 03:04:54 UTC |
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Primary ID | FDB011407 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | cis-3-Hexenyl butyrate |
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Description | cis-3-Hexenyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on cis-3-Hexenyl butyrate. |
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CAS Number | 16491-36-4 |
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Structure | |
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Synonyms | Synonym | Source |
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cis-3-Hexenyl butyric acid | Generator | (3Z)-3-Hexenyl butyrate | HMDB | (Z)-3-Hexen-1-ol, butanoate | HMDB | (Z)-3-Hexen-1-yl butanoate | HMDB | (Z)-3-Hexenyl butanoate | HMDB | (Z)-3-Hexenyl butyrate | HMDB | (Z)-Hex-3-enyl butanoate | HMDB | (Z)-Hex-3-enyl butyrate | HMDB | 3(Z)-Hexenyl butanoate | HMDB | 3-Hexenyl butyrate | HMDB | 3-Hexenyl ester(Z)-butanoic acid | HMDB | 3-Hexenyl ester(Z)-butyric acid | HMDB | beta,gamma-Hexenyl butyrate | HMDB | Butanoate(Z)-3-hexen-1-ol | HMDB | Butanoic acid, (3Z)-3-hexen-1-yl ester | HMDB | Butanoic acid, (3Z)-3-hexenyl ester | HMDB | Butanoic acid, (Z)-3-hexenyl ester | HMDB | cis-3-Hexen-1-yl butyrate | HMDB | cis-3-Hexenyl butanoate | HMDB | cis-3-Hexenyl N-butyrate | HMDB | cis-Butyric acid, 3-hexenyl ester | HMDB | cis-Hex-3-enyl butanoate | HMDB | cis-Hex-3-enyl butyrate | HMDB | FEMA 3402 | HMDB | Hex-3(Z)-enyl butanoate | HMDB | Hexenyl butanoate (3Z) | HMDB | Is-3-hexenyl N-butyrate | HMDB | 3Z-Hexenyl butyric acid | Generator | (Z)-3-hexenyl butanoate | biospider | (Z)-3-hexenyl butyrate | biospider | (Z)-hex-3-enyl butyrate | biospider | 3-Hexen-1-ol, butanoate, (Z)- | biospider | 3-Hexenyl butanoate, (Z)- | biospider | 3-Hexenyl butanoate, cis- | biospider | 3-hexenyl Butyrate | biospider | 3-Hexenyl butyrate, (Z)- | biospider | 3-Hexenyl butyrate, cis- | biospider | 3(Z)-hexenyl butanoate | biospider | Beta,gamma-hexenyl butyrate | biospider | Butanoic acid, 3-hexenyl ester, (Z)- | biospider | Butyric acid, 3-hexenyl ester, (Z)- | biospider | cis-3-hexenyl butanoate | biospider | cis-3-Hexenyl butyrate | db_source | cis-3-Hexenyl n-butyrate | biospider | cis-Butyric Acid, 3-hexenyl ester | biospider | is-3-Hexenyl n-butyrate | biospider |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | (3Z)-hex-3-en-1-yl butanoate |
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InChI Identifier | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5- |
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InChI Key | ZCHOPXVYTWUHDS-WAYWQWQTSA-N |
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Isomeric SMILES | CCCC(=O)OCC\C=C/CC |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 esters |
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Alternative Parents | |
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Substituents | - Fatty acid 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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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 | C 70.55%; H 10.66%; O 18.80% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp20 96° | DFC |
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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 | d254 0.9 | DFC |
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Refractive Index | n25D 1.4287 | DFC |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00sl-9000000000-ee6fcd894c5965284698 | 2015-03-01 | View Spectrum | GC-MS | Hex-cis-3-en-1-ol butyrate, non-derivatized, GC-MS Spectrum | splash10-00rx-9000000000-93e85c48cd98fe637f24 | Spectrum | GC-MS | Hex-cis-3-en-1-ol butyrate, non-derivatized, GC-MS Spectrum | splash10-00rx-9000000000-93e85c48cd98fe637f24 | Spectrum | Predicted GC-MS | Hex-cis-3-en-1-ol butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00rx-9000000000-0b27f77b4fa5f2acfa3d | Spectrum | Predicted GC-MS | Hex-cis-3-en-1-ol butyrate, 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 | splash10-00di-6900000000-cbb7019e3a3002668eb0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0089-9100000000-8704e54ca7f9548209ba | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9000000000-e9ca1f61ae6cc2b61605 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9700000000-05311f80cf66aff1287a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-9100000000-80466b7908d7a7bf4b3b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-c207c15621f07911056f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-9500000000-536da18d3d38162ef2a6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-9000000000-60fa4597785928c93699 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-e0b0792598127680e9c9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-0a8f0a1df3e7b0b9b9cb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9000000000-943fc92b1094efebc665 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-e52ee53e6e8f8fd3c76a | 2021-09-25 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 4509328 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5352438 |
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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 | HMDB33377 |
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CRC / DFC (Dictionary of Food Compounds) ID | GPT98-M:GOD77-W |
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EAFUS ID | 676 |
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Dr. Duke ID | (Z)-3-HEXENYL-BUTYRATE |
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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 | 16491-36-4 |
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GoodScent ID | rw1015591 |
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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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wine |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| metallic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| buttery |
- 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 | — 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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