| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:44 UTC |
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| Update date | 2019-11-26 03:18:18 UTC |
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| Primary ID | FDB020011 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Butyl octadecanoate |
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| Description | Butyl octadecanoate, also known as butyl stearate or butyl octadecylic acid, 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 significant number of articles have been published on Butyl octadecanoate. |
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| CAS Number | 123-95-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C22H44O2 |
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| IUPAC name | butyl octadecanoate |
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| InChI Identifier | InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3 |
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| InChI Key | ULBTUVJTXULMLP-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCCCCCCCCC(=O)OCCCC |
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| Average Molecular Weight | 340.5836 |
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| Monoisotopic Molecular Weight | 340.334130652 |
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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 | |
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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 octadecanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9430000000-c10587cd208c325f1f43 | Spectrum | | GC-MS | Butyl octadecanoate, non-derivatized, GC-MS Spectrum | splash10-0006-0039000000-94b9262a4efd51edb879 | Spectrum | | GC-MS | Butyl octadecanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5 | Spectrum | | GC-MS | Butyl octadecanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9430000000-c10587cd208c325f1f43 | Spectrum | | GC-MS | Butyl octadecanoate, non-derivatized, GC-MS Spectrum | splash10-0006-0039000000-94b9262a4efd51edb879 | Spectrum | | GC-MS | Butyl octadecanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5 | Spectrum | | Predicted GC-MS | Butyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-2590000000-c5226b28ce715340ae82 | Spectrum | | Predicted GC-MS | Butyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Butyl octadecanoate, 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 | splash10-0006-1049000000-0c0eff7d5b3d6abe257a | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05rc-8492000000-2e077769793aaa6b03e4 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9630000000-8061777d5b3efac6b855 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-1089000000-ebc6e76ebb51487c7b71 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00m0-2091000000-aa777877ae760da8d7e4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ap3-9060000000-4d3f9ef2ee786a01ebe5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-4059000000-0a2f6d27b63628d0ac1b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9132000000-b8b2a13412fa1c4b8ceb | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-c2358c0bffcc04a4b78d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0049000000-d5765483c89188aceaf8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-2079000000-06b186fbe139fb53cc6a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0089-8290000000-348ad324e0d05b58b04f | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 29018 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 31278 |
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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 | HMDB40290 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPL65-U:MJK67-H |
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| EAFUS ID | 432 |
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| Dr. Duke ID | STEARIC-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 | rw1013821 |
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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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| 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 | |
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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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