Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:54 UTC |
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Update date | 2019-11-26 03:16:37 UTC |
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Primary ID | FDB018748 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl 2-methylbutanoate |
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Description | Butyl 2-methylbutanoate 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 2-methylbutanoate. |
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CAS Number | 15706-73-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Butyl 2-methylbutanoic acid | Generator | alpha-Butyl 2-methylbutylate | HMDB | Butanoic acid, 2-methyl-, butyl ester | HMDB | Butyl 2-methylbutyrate | HMDB | BUTYL-2-methylbutyrATE | HMDB | Butyric acid, 2-methyl-, butyl ester | HMDB | FEMA 3393 | HMDB | N-Butyl 2-methyl butyrate | HMDB | N-Butyl 2-methylbutyrate | HMDB | N-Butyl-2-methylbutyrate | HMDB | Butyl 2-methyl-butanoic acid | Generator | Butyl 2-methylbutanoate | db_source | BUTYL-2-METHYLBUTYRATE | biospider | n-Butyl 2-methyl butyrate | biospider | n-butyl 2-methylbutyrate | biospider | n-Butyl-2-methylbutyrate | biospider |
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Predicted Properties | |
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Chemical Formula | C9H18O2 |
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IUPAC name | butyl 2-methylbutanoate |
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InChI Identifier | InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3 |
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InChI Key | OTKQNSSMCDLVQV-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCOC(=O)C(C)CC |
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Average Molecular Weight | 158.238 |
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Monoisotopic Molecular Weight | 158.13067982 |
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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 - Experimental |
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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 68.31%; H 11.46%; O 20.22% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Boiling Pt : 179 oC | |
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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 | Butyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9100000000-bfda478a0239c2a9e67c | Spectrum | GC-MS | Butyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9100000000-bfda478a0239c2a9e67c | Spectrum | Predicted GC-MS | Butyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4r-9100000000-111244533db47281dffc | Spectrum | Predicted GC-MS | Butyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Butyl 2-methylbutanoate, 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-6900000000-f75dc87b2eb5ab79d4e8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9200000000-8f2a80b06d3d23536075 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-c75629eeca951388a3ee | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-2900000000-310c3afd41353c000e2b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-7900000000-2a8bccafc298d3f45857 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-bddee99583b503b864df | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-9200000000-4fea9b295fca4a489793 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9000000000-66d8bc8b23c87d83c9b0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-ba4d2605a36730a2ae09 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0pba-5900000000-75d66d01060844afa2e1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0k92-9800000000-068cd3520e1589468c2e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-9200000000-ca1775f2d9dae3ee28d4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55692 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61812 |
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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 | HMDB39216 |
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CRC / DFC (Dictionary of Food Compounds) ID | DCL63-Q:LMO19-Y |
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EAFUS ID | 423 |
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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 | 15706-73-7 |
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GoodScent ID | rw1007621 |
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SuperScent ID | 61812 |
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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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fruit |
- 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
| cocoa |
- 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.
| chocolate |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| green |
- 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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