Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:48 UTC |
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Update date | 2015-07-20 23:00:38 UTC |
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Primary ID | FDB013594 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Methoxybenzyl butanoate |
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Description | 4-Methoxybenzyl butanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl butanoate is a sweet, anisic, and buttery tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl butanoate. |
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CAS Number | 6963-56-0 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Methoxybenzyl butanoic acid | Generator | (4-Methoxyphenyl)methyl butanoate | HMDB | 4-Methoxybenzyl butyrate | HMDB | Anisyl butyrate | HMDB | Benzyl alcohol, P-methoxy-, butyrate | HMDB | Butanoic acid, (4-methoxyphenyl)methyl ester | HMDB | Butyric acid, P-methoxybenzyl ester | HMDB | Butyric acid, P-methoxybenzyl ester (8ci) | HMDB | FEMA 2100 | HMDB | P-Methoxybenzyl alcohol butyrate | HMDB | P-Methoxybenzyl butyrate | HMDB | (4-Methoxyphenyl)methyl butanoic acid | Generator | 4-Methoxybenzyl butanoate | db_source | Benzyl alcohol, p-methoxy-, butyrate | biospider | Butyric acid, p-methoxybenzyl ester | biospider | Butyric acid, p-methoxybenzyl ester (8CI) | biospider | Methoxybenzyl alcohol butyrate, p- | biospider | Methoxybenzyl butyrate, p- | biospider |
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Predicted Properties | |
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Chemical Formula | C12H16O3 |
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IUPAC name | (4-methoxyphenyl)methyl butanoate |
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InChI Identifier | InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 |
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InChI Key | MEPOOZLETHNMSR-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OCC1=CC=C(OC)C=C1 |
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Average Molecular Weight | 208.2536 |
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Monoisotopic Molecular Weight | 208.109944378 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzyloxycarbonyls |
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Direct Parent | Benzyloxycarbonyls |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 - 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 69.21%; H 7.74%; O 23.05% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 270° | 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 | 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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Predicted GC-MS | 4-Methoxybenzyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-6900000000-55ffdded434852e8add8 | Spectrum | Predicted GC-MS | 4-Methoxybenzyl butanoate, 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-4390000000-f88b91db450a22f8d55b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9320000000-d49ede44e855c56118a2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05bf-9300000000-1937c68d1f0c6667c8cc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0aor-6290000000-1c3d3e92063e7cc5bc10 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-9740000000-e67edfb89d140d410b14 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-9500000000-abdfa71da85ac8a8d22f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1910000000-e37132275a9ced0dcf1e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-5900000000-2b0e9f3fde82a0242fd0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0076-9700000000-215dabb2c16413442149 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9010000000-a780ac9acb4ddb797bb6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-e72bc49cfb6f9517f103 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-749bb0532d99d9e710f2 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 213059 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 243675 |
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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 | HMDB34991 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX13-K:JFN19-A |
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EAFUS ID | 235 |
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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 | rw1022871 |
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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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buttery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| anisic |
- 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.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- 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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