Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:40 UTC |
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Update date | 2015-07-20 23:33:11 UTC |
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Primary ID | FDB016836 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | p-Tolyl isobutyrate |
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Description | p-Tolyl isobutyrate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. p-Tolyl isobutyrate is an animal, floral, and fruity tasting compound. Based on a literature review very few articles have been published on p-Tolyl isobutyrate. |
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CAS Number | 103-93-5 |
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Structure | |
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Synonyms | Synonym | Source |
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p-Tolyl isobutyric acid | Generator | 4-Methylphenyl 2-methylpropanoate | HMDB | FEMA 3075 | HMDB | Isobutyric acid, P-tolyl ester | HMDB | P-Cresyl isobutyrate | HMDB | P-Methylphenyl 2-methylpropanoate | HMDB | P-Methylphenyl isobutyrate | HMDB | P-Tolyl 2-methylpropanoate | HMDB | Para-tolyl isobutyrate | HMDB | Paracresyl isobutyrate | HMDB | Proapnoic acid, 2-methyl-, 4-methylphenyl ester | HMDB | Propanoic acid, 2-methyl-, 4-methylphenyl ester | HMDB | 4-Methylphenyl 2-methylpropanoic acid | Generator | Cresyl isobutyrate, p- | biospider | Isobutyric acid, p-tolyl ester | biospider | Methylphenyl 2-methylpropanoate, p- | biospider | P-cresyl isobutyrate | biospider | P-methylphenyl isobutyrate | biospider | p-Tolyl isobutyrate | db_source | Tolyl 2-methylpropanoate, p- | biospider |
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Predicted Properties | |
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Chemical Formula | C11H14O2 |
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IUPAC name | 4-methylphenyl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3 |
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InChI Key | UPPSFGGDKACIKP-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(=O)OC1=CC=C(C)C=C1 |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- Toluene
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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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 74.13%; H 7.92%; O 17.95% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 237° | 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 | d25 1.01 | DFC |
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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 | p-Tolyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9700000000-7f3009ff6f506c7ee841 | Spectrum | GC-MS | p-Tolyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9700000000-7f3009ff6f506c7ee841 | Spectrum | Predicted GC-MS | p-Tolyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9600000000-8c1a5cb3db7263b6169f | Spectrum | Predicted GC-MS | p-Tolyl isobutyrate, 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 | splash10-004i-3900000000-7a9ad8306d2aedd6038d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fu-9300000000-1f3c1833b43ba805ab0c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fu-9000000000-2ffcc75dbc17c85974de | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-6e7b0a2ac81982ca91d5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1900000000-3ae02da818ce6df2050a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9600000000-95ac89d8b92f48c62e75 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-583273c8100f9e55b4bd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-1900000000-63572ccb77119862bc0f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-8900000000-f2d1fbc52a04d6b031f5 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004l-8900000000-60793204412dcffc53c7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-f5c106141721fbeea84e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-45ccceef90b7efa3c139 | 2021-09-24 | 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 | 7685 |
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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 | HMDB37708 |
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CRC / DFC (Dictionary of Food Compounds) ID | DXH45-J:KTL74-I |
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EAFUS ID | 3691 |
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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 | rw1035021 |
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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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animal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| lily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| narcissus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| 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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