| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:11:44 UTC |
|---|
| Update date | 2015-07-20 23:16:04 UTC |
|---|
| Primary ID | FDB015263 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Methyl 4-phenylbutanoate |
|---|
| Description | Methyl 4-phenylbutanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 4-phenylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| CAS Number | 2046-17-5 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Methyl 4-phenylbutanoic acid | Generator | | Benzenebutanoic acid, methyl ester | HMDB | | Butyric acid, 4-phenyl-, methyl ester | HMDB | | FEMA 2739 | HMDB | | Methyl 4-phenylbutyrate | HMDB | | Methyl benzenebutanoate | HMDB | | Methyl ester OF benzenebutanoic acid | HMDB | | Methyl gamma-phenylbutyrate | HMDB | | Methyl 4-phenylbutanoate | biospider | | Methyl ester of benzenebutanoic acid | biospider |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C11H14O2 |
|---|
| IUPAC name | methyl 4-phenylbutanoate |
|---|
| InChI Identifier | InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
|---|
| InChI Key | YRYZGVBKMWFWGT-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | COC(=O)CCCC1=CC=CC=C1 |
|---|
| Average Molecular Weight | 178.2277 |
|---|
| Monoisotopic Molecular Weight | 178.099379692 |
|---|
| Classification |
|---|
| Description | belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acid esters |
|---|
| Direct Parent | Fatty acid methyl esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fatty acid methyl ester
- Benzenoid
- Monocyclic benzene moiety
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 74.13%; H 7.92%; O 17.95% | DFC |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | 2.77 | HANSCH,C ET AL. (1995) |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| External Links |
|---|
| ChemSpider ID | 247721 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 281254 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB36385 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | DFB08-A:JYY13-A |
|---|
| EAFUS ID | 2465 |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | rw1032961 |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | | Flavor | Citations |
|---|
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | fruit |
- 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.
|
|
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
