| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:15 UTC |
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| Update date | 2019-11-26 03:03:10 UTC |
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| Primary ID | FDB008779 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Butyl palmitate |
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| Description | Butyl palmitate, also known as N-butyl palmitic acid or hexadecanoic acid, butyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butyl palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl palmitate can be found in common grape, which makes butyl palmitate a potential biomarker for the consumption of this food product. |
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| CAS Number | 111-06-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Butyl palmitate | ChEBI | | Hexadecanoic acid, butyl ester | ChEBI | | N-Butyl hexadecanoate | ChEBI | | N-Butyl palmitate | ChEBI | | Palmitic acid, butyl ester | ChEBI | | Butyl palmitic acid | Generator | | Hexadecanoate, butyl ester | Generator | | N-Butyl hexadecanoic acid | Generator | | N-Butyl palmitic acid | Generator | | Palmitate, butyl ester | Generator | | Butyl hexadecanoic acid | Generator | | Butyl ester of hexadecanoic acid | biospider | | Butyl hexadecanoate | db_source | | N-butyl hexadecanoate | biospider | | N-butyl palmitate | biospider | | Palmitic acid, butyl ester (8CI) | biospider |
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| Predicted Properties | |
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| Chemical Formula | C20H40O2 |
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| IUPAC name | butyl hexadecanoate |
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| InChI Identifier | InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3 |
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| InChI Key | GLYJVQDYLFAUFC-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCCCCCCC(=O)OCCCC |
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| Average Molecular Weight | 312.5304 |
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| Monoisotopic Molecular Weight | 312.302830524 |
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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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| Ontology | No ontology term |
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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 | C 76.86%; H 12.90%; O 10.24% | DFC |
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| Melting Point | Mp 16.9° | DFC |
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| Boiling Point | Bp10 165-170° | 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 | Not Available | |
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| Refractive Index | n70D 1.4232 | DFC |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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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 | splash10-03di-1259000000-7f2aa2db98e14c081f64 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08g0-9671000000-2abbfb8cac9630ea8f18 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9520000000-a9bdadd5e9f988cf6e3d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dr-1089000000-8b6f46116517f36d3a1d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bti-2091000000-94b245ee4bfaef552291 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9060000000-9014f5215a130ab47296 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-4059000000-e78fa423126530eb389f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9231000000-656dbcf94007a1549ffb | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-4a9b03f88c0e01254244 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0049000000-44f0718a42a2c65e98db | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dr-2189000000-96f9af13b828bf1417ed | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9570000000-7a5999f06fda22ff8385 | 2021-10-21 | 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 | 8090 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 53321 |
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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 | GXZ18-W:DWY63-N |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PALMITIC-ACID-BUTYL-ESTER |
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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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