Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:19:12 UTC |
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Update date | 2015-10-09 22:31:31 UTC |
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Primary ID | FDB022762 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Phenylbutyric acid |
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Description | 3-Phenylbutyric acid, also known as (RS)-3-phenylbutanoate or 3-phenylbutyrate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-Phenylbutyric acid is a weakly acidic compound (based on its pKa). |
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CAS Number | 4593-90-2 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Phenylbutyrate | Generator | 3-Phenylbutiric acid | HMDB | 3-Phenylbutirate | HMDB | (RS)-3-Phenylbutanoate | HMDB | (RS)-3-Phenylbutanoic acid | HMDB | 3-Phenylbutanoate | HMDB | 3-Phenylbutanoic acid | HMDB | b-Methylbenzenepropanoate | HMDB | b-Methylbenzenepropanoic acid | HMDB | b-Methylhydrocinnamate | HMDB | b-Methylhydrocinnamic acid | HMDB | b-Phenyl-N-butyrate | HMDB | b-Phenyl-N-butyric acid | HMDB | b-Phenylbutyrate | HMDB | b-Phenylbutyric acid | HMDB | beta-Methylbenzenepropanoate | HMDB | beta-Methylbenzenepropanoic acid | HMDB | beta-Methylhydrocinnamate | HMDB | beta-Methylhydrocinnamic acid | HMDB | beta-Phenyl-N-butyrate | HMDB | beta-Phenyl-N-butyric acid | HMDB | beta-Phenylbutyrate | HMDB | beta-Phenylbutyric acid | HMDB | 3-PB | HMDB | 3-Phenylbutyric acid | MeSH | b-Phenyl-n-butyrate | hmdb | b-Phenyl-n-butyric acid | hmdb | beta-Phenyl-n-butyrate | hmdb | beta-Phenyl-n-butyric acid | hmdb |
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Predicted Properties | Not Available |
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Chemical Formula | C10H12O2 |
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IUPAC name | |
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InChI Identifier | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
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InChI Key | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CC(O)=O)C1=CC=CC=C1 |
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Average Molecular Weight | 164.2011 |
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Monoisotopic Molecular Weight | 164.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 3-phenylpropanoic-acid
- Benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | 3-Phenylbutyric acid, non-derivatized, GC-MS Spectrum | splash10-0a4i-3900000000-423d6d32dc253ecb2d28 | Spectrum | GC-MS | 3-Phenylbutyric acid, non-derivatized, GC-MS Spectrum | splash10-0a4i-3900000000-423d6d32dc253ecb2d28 | Spectrum | Predicted GC-MS | 3-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1900000000-ee10bd457245240974c6 | Spectrum | Predicted GC-MS | 3-Phenylbutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-6910000000-8c0a5b2f7b10413ec29e | Spectrum | Predicted GC-MS | 3-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Phenylbutyric acid, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0udi-0900000000-803416460510d3efd676 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0udi-4900000000-a703bcd75148add4b726 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-004i-9300000000-4d507dc7d650908807eb | 2012-07-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-0900000000-464ae51a2426beafa36e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-4e0d66a3ecda37eaae7a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1000-6900000000-b5a52c63793f6efc562a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0900000000-ca4a300620b197729712 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02ta-0900000000-1fdc2e71f61a532b146b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pvm-9800000000-763de4b71f394fc90789 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-b25e5438d8bf2d82f901 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-3900000000-932a4cd434d1682534bc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9100000000-befd9306f52f97ef560b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-da2ac7c18ef5f321d724 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-3900000000-63cd15f2058ca270ffd7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9400000000-35ede8ec3305c43d9b7b | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 19513 |
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ChEMBL ID | CHEMBL2205242 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 20724 |
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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 | HMDB01955 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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Files |
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MSDS | show |
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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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