Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:46 UTC |
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Update date | 2019-11-26 03:20:32 UTC |
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Primary ID | FDB021547 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl heptanoate |
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Description | Butyl heptanoate 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 Butyl heptanoate. |
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CAS Number | 5454-28-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Butyl heptanoic acid | Generator | Butyl heptoate | HMDB | Butyl heptylate | HMDB | FEMA 2199 | HMDB | Heptanoic acid, butyl ester | HMDB | N-Butyl heptanoate | HMDB | N-Butyl N-heptanoate | HMDB | Butyl heptanoate | db_source | N-butyl heptanoate | biospider | N-butyl n-heptanoate | biospider |
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Predicted Properties | |
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Chemical Formula | C11H22O2 |
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IUPAC name | butyl heptanoate |
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InChI Identifier | InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3 |
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InChI Key | YPQSPODHFDGVAC-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCC(=O)OCCCC |
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Average Molecular Weight | 186.2912 |
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Monoisotopic Molecular Weight | 186.161979948 |
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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 | Not Available |
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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 70.92%; H 11.90%; O 17.18% | DFC |
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Melting Point | Fp -68.4° | DFC |
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Boiling Point | Bp 226° | 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 | d204 0.86 | DFC |
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Refractive Index | n20D 1.4228 | 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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GC-MS | Butyl heptanoate, non-derivatized, GC-MS Spectrum | splash10-0btc-9200000000-3f2b3965a678a6e80532 | Spectrum | GC-MS | Butyl heptanoate, non-derivatized, GC-MS Spectrum | splash10-0btc-9200000000-3f2b3965a678a6e80532 | Spectrum | Predicted GC-MS | Butyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9300000000-3f87a2a62ee1259d6655 | Spectrum | Predicted GC-MS | Butyl heptanoate, 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-1900000000-34e2b0bce4f302fdb1bb | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ki-9600000000-2585dae2e4a01145faee | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-22ade2878c20967cddfa | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01p9-1900000000-8c0ca7b0ed7d0c2be042 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-3900000000-996e5976231ae442e32c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fu-9300000000-4233dfa5673fcee0d073 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01p9-1900000000-ada3158e07e629a15946 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03du-3900000000-e919e4f6f2d75c61b569 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ik9-3900000000-7240aff3cb0b14acae20 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06sr-9600000000-d66ae9854b8f76b205ad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-1cdc182894d626da9e2e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-27e114e4e519d8e45962 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 20298 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 21596 |
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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 | HMDB41559 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBM10-W:NZW65-G |
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EAFUS ID | 411 |
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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 | rw1013461 |
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SuperScent ID | 21596 |
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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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marigold |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cut grass |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- 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.
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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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