| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:59:04 UTC |
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| Update Date | 2016-11-09 01:18:16 UTC |
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| Accession Number | CHEM026431 |
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| Identification |
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| Common Name | Xylene |
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| Class | Small Molecule |
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| Description | Xylene is a mixture of three structural isomers of the aromatic hydrocarbon dimethylbenzene:1,2-Dimethylbenzene, 1,3-Dimethylbenzene and 1,4-Dimethylbenzene. Xylene is found in black walnut and corn. |
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| Contaminant Sources | - FooDB Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | 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 |
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| Chemical Formula | C24H30 |
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| Average Molecular Mass | 318.495 g/mol |
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| Monoisotopic Mass | 318.235 g/mol |
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| CAS Registry Number | 1330-20-7 |
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| IUPAC Name | 1,2-xylene; 1,3-xylene; 1,4-xylene |
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| Traditional Name | M-xylene; ortho-xylene; para-xylene |
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| SMILES | CC1=CC=C(C)C=C1.CC1=CC(C)=CC=C1.CC1=CC=CC=C1C |
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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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| Chemical Taxonomy |
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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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0009000000-cb697b264195a88302d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0009000000-cb697b264195a88302d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0009000000-cb697b264195a88302d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-167a34b4aab9b5abab19 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009000000-167a34b4aab9b5abab19 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0009000000-167a34b4aab9b5abab19 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0031461 |
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| FooDB ID | FDB007705 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Xylene |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6850715 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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