Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:11 UTC |
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Update date | 2019-11-26 03:03:46 UTC |
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Primary ID | FDB010551 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Methylbiphenyl |
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Description | 4-Methylbiphenyl belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4-Methylbiphenyl is an anise, fennel, and floral tasting compound. 4-Methylbiphenyl has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 4-methylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methylbiphenyl. |
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CAS Number | 644-08-6 |
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Structure | |
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Synonyms | Synonym | Source |
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(4-Methylphenyl)benzene | HMDB | 1-Methyl-4-phenylbenzene | HMDB | 4-Methyl-1,1'-biphenyl | HMDB | 4-Methyl-biphenyl | HMDB | 4-Methyldiphenyl | HMDB | 4-Phenyltoluene | HMDB | FEMA 3186 | HMDB | P-Methylbiphenyl | HMDB | P-Methyldiphenyl | HMDB | P-Methylphenylbenzene | HMDB | P-Phenyltoluene | HMDB | 1,1'-Biphenyl, 4-methyl- | biospider | Biphenyl, 4-methyl- | biospider | Methylphenylbenzene, p- | biospider | P-methylbiphenyl | biospider | P-methyldiphenyl | biospider | p-Phenyltoluene | db_source | Phenyltoluene, p- | biospider |
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Predicted Properties | |
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Chemical Formula | C13H12 |
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IUPAC name | 1-methyl-4-phenylbenzene |
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InChI Identifier | InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3 |
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InChI Key | ZZLCFHIKESPLTH-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC=C(C=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 168.2344 |
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Monoisotopic Molecular Weight | 168.093900384 |
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Classification |
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Description | Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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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 | Biphenyls and derivatives |
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Direct Parent | Biphenyls and derivatives |
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Alternative Parents | |
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Substituents | - Biphenyl
- Toluene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- 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 | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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 92.81%; H 7.19% | DFC |
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Melting Point | Mp 49-50° | DFC |
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Boiling Point | Bp15 134-136° | DFC |
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Experimental Water Solubility | 0.00405 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 4.63 | DOUCETTE,WJ & ANDREN,AW (1987) |
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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-Methylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-1900000000-bb330354957c2d59e70f | Spectrum | Predicted GC-MS | 4-Methylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-Methylbiphenyl, 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 | splash10-014i-0900000000-1b915c6a9a2c518615ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-0daa072834e01898ed76 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxu-4900000000-76353ae2af18ea48357f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-861384decffa540c9bc0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-7433e6cce14930a788ec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-75ff19511d57f1bd2103 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-b05061f3599306a892ba | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-63900ad0c85540bbc187 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-2900000000-5dd300a691c7ba22e085 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-05aecce78fb6c7de11ce | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-05aecce78fb6c7de11ce | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-6ba33ad68ecbd30ab758 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 12047 |
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ChEMBL ID | CHEMBL3187976 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12566 |
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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 | HMDB32610 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCV54-I:FCV54-I |
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EAFUS ID | 2264 |
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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 | rw1032231 |
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SuperScent ID | 12566 |
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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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fennel |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| wintergreen |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| anise |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mint |
- 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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