Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:32:08 UTC |
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Update Date | 2021-09-26 22:55:39 UTC |
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HMDB ID | HMDB0246518 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methylstyrene |
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Description | 1-ethenyl-4-methylbenzene belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 1-ethenyl-4-methylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylstyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylstyrene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3 |
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Synonyms | Value | Source |
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1-Ethenyl-4-methylbenzene | MeSH | 4-Ethenylmethylbenzene | MeSH | 4-Vinyltoluene | MeSH | (4-Methylphenyl)ethene | HMDB | (4-Tolyl)ethene | HMDB | 1-(4-Methylphenyl)-1-ethene | HMDB | 1-Methyl-4-vinylbenzene | HMDB | 1-Vinyl-4-methylbenzene | HMDB | 1-p-Tolylethene | HMDB | 4-Methylstyrene | HMDB | 4-Methylvinylbenzene | HMDB | PMS | HMDB | p-Methylstyrene | HMDB | p-Tolylethylene | HMDB | p-Vinyltoluene | HMDB |
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Chemical Formula | C9H10 |
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Average Molecular Weight | 118.1757 |
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Monoisotopic Molecular Weight | 118.07825032 |
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IUPAC Name | 1-ethenyl-4-methylbenzene |
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Traditional Name | P-methylstyrene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(C=C)C=C1 |
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InChI Identifier | InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3 |
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InChI Key | JLBJTVDPSNHSKJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
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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 | Styrenes |
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Direct Parent | Styrenes |
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Alternative Parents | |
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Substituents | - Styrene
- Toluene
- Aromatic hydrocarbon
- Cyclic olefin
- Unsaturated hydrocarbon
- Olefin
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylstyrene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-5900000000-b8cafffeb70d6317d1f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylstyrene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-014i-7900000000-09c3245699ee323e5506 | 2014-10-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 10V, Positive-QTOF | splash10-014i-0900000000-d7bb9f47558d4388bc39 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 20V, Positive-QTOF | splash10-014i-1900000000-b410ab9e27a84b603dc3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 40V, Positive-QTOF | splash10-0uxu-9400000000-beab3cd7a0221459a0e0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 10V, Negative-QTOF | splash10-014i-0900000000-0f419dad256c167d2bac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 20V, Negative-QTOF | splash10-014i-0900000000-06ae213253e12c89f11c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 40V, Negative-QTOF | splash10-014i-5900000000-ee4ca039479549c185a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 10V, Positive-QTOF | splash10-014i-0900000000-5d7f33d18ddbae1d2035 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 20V, Positive-QTOF | splash10-016u-9400000000-08e0d4f229a7b533a983 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 40V, Positive-QTOF | splash10-0ufr-9000000000-c5a1397270ad93babc5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 10V, Negative-QTOF | splash10-014i-0900000000-4acee3e1817056f356bb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 20V, Negative-QTOF | splash10-014i-0900000000-38c1d790ef31e88986d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylstyrene 40V, Negative-QTOF | splash10-02t9-9100000000-36262df167312590f9bb | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB006737 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 11661 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 12161 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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