| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:44 UTC |
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| Update date | 2020-09-17 15:36:21 UTC |
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| Primary ID | FDB007705 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Xylene |
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| Description | Xylenes are aromatic compounds that contain a benzene ring carrying two methyl groups at different positions (o-, m-, p-). Xylene is possibly neutral. In the plant kingdom xylene is found, on average, in the highest concentration in black walnuts. It has also been detected, but not quantified in several different foods, such as pepper (C. annuum), green bell peppers, parsley, yellow bell peppers, and red bell peppers. Exposure to xylene can occur via inhalation, ingestion, eye or skin contact. It is primarily metabolized in the liver by oxidation of a methyl group and conjugation with glycine to yield methyl hippuric acid, which is excreted in the urine. Smaller amounts are eliminated unchanged in the exhaled air (PMID: 21180450). If xylene is ingested one's mouth should be rinsed and vomiting should not be induced. Exposure of pure xylene to eyes can cause redness and pain. All xylene isomers are colorless and highly flammable. |
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| CAS Number | 1330-20-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Dimethylbenzene (mixed isomers) | HMDB | | Dimethylbenzenes | HMDB, MeSH | | Except P-xylene, mixed or all isomers | HMDB | | m & P-xylene | HMDB | | m-,P-,O-Xylene | HMDB | | Methyl toluene | HMDB | | Methyltoluene | HMDB | | Mixed or all isomersexcept P -xylene | HMDB | | Mixed or all isomersexcept P-xylene | HMDB | | Mixed xylenes | HMDB | | O-,m-,P-Xylene | HMDB | | Socal aquatic solvent 3501 | HMDB | | Total xylenes | HMDB | | Violet 3 | HMDB | | Xyle ne | HMDB | | Xylene (mixed isomers) | HMDB | | Xylene (mixed) | HMDB | | Xylene (O,m,P isomers) | HMDB | | Xylene (O-, m-, P-isomers) | HMDB | | Xylene (O-,m-,P-) | HMDB | | Xylene mixture | HMDB | | Xylene mixture (m-xylene, O-xylene, P-xylene) | HMDB | | Xylene, (total) | HMDB | | Xylene, acs | HMDB | | Xylene, isomers | HMDB | | Xylene, mixed | HMDB | | Xylene, mixed isomers, pure | HMDB | | Xylenehistological grade | HMDB | | Xylenes | HMDB, MeSH | | Xylenes (O-, m-, P-isomers) | HMDB | | Xylenes mixed isomers | HMDB | | Xylenes, total | HMDB | | Xylene | MeSH | | Except p-xylene, mixed or all isomers | biospider | | M & p-xylene | biospider | | M-,p-,o-xylene | biospider | | O-,m-,p-xylene | biospider | | Xylene (o-, m-, p-isomers) | biospider | | Xylene (o-,m-,p-) | biospider | | Xylene (o,m,p isomers) | biospider | | Xylene mixture (m-xylene, o-xylene, p-xylene) | biospider | | Xylene, mixed or all isomers, except p - | biospider | | Xylene, mixed or all isomers, except p- | biospider | | Xylenes (isomers and mixture) | biospider | | Xylenes (o-, m-, p-isomers) | biospider |
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| Predicted Properties | |
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| Chemical Formula | C24H30 |
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| IUPAC name | 1,2-xylene; 1,3-xylene; 1,4-xylene |
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| InChI Identifier | InChI=1S/3C8H10/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h3*3-6H,1-2H3 |
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| InChI Key | MVZVDAGWAAZJPE-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=C(C)C=C1.CC1=CC(C)=CC=C1.CC1=CC=CC=C1C |
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| Average Molecular Weight | 318.495 |
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| Monoisotopic Molecular Weight | 318.23475096 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions. |
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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 | Xylenes |
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| Direct Parent | p-Xylenes |
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| Alternative Parents | |
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| Substituents | - P-xylene
- O-xylene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: 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 | Not Available | |
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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 | Boiling Pt : 138.5 oC | |
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| Experimental Water Solubility | 0.106 mg/mL at 25 oC | YALKOWSKY,SH & HE,Y (2003) |
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| Experimental logP | 3.16 | HANSCH,C ET AL. (1995);avg |
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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 | Not Available |
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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-0009000000-cb697b264195a88302d2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0009000000-cb697b264195a88302d2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0009000000-cb697b264195a88302d2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-167a34b4aab9b5abab19 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009000000-167a34b4aab9b5abab19 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0009000000-167a34b4aab9b5abab19 | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 5254004 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 6850715 |
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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 | HMDB31461 |
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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 | XYLENE|DIMETHYLBENZENE |
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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 | Xylene |
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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 | 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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