<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">2410</id>
  <title>T3D2406</title>
  <common-name>2,3-Dimethylbutane</common-name>
  <description>2,3-Dimethylbutane is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175) </description>
  <cas>79-29-8</cas>
  <pubchem-id>6589</pubchem-id>
  <chemical-formula>C6H14</chemical-formula>
  <weight>86.109550</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-128.8°C</melting-point>
  <boiling-point></boiling-point>
  <density></density>
  <solubility>0.0225 mg/mL at 25°C [YALKOWSKY,SH &amp; DANNENFELSER,RM (1992)]</solubility>
  <specific-gravity></specific-gravity>
  <flash-point></flash-point>
  <vapour-pressure></vapour-pressure>
  <route-of-exposure>Oral (L175) ;inhalation (L175)  ;dermal (L175)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Hexane's toxicity is caused by it neurotoxic metabolite, 2,5-hexanedione. It damages the central and peripheral nervous system by causing axonal swelling and degeneration. 2,5-Hexanedione also reacts with lysine side-chain amino groups in axonal cytoskeletal proteins to form pyrroles. This results in neurofilament cross-linking and loss of function. (L175)</mechanism-of-toxicity>
  <metabolism>Hexane is mainly absorbed via inhalation, as it is readily absorbed by the lungs. It is distributed throughout the body in the blood, and metabolized by mixed function oxidases in the liver to a number of metabolites. The initial reaction is oxidation by cytochrome P-450 isozymes to hexanols, predominantly 2-hexanol. Further reactions convert 2-hexanol to 2-hexanone, 2,5-hexanediol, 5-hydroxy-2-hexanone, 4,5-dihydroxy-2-hexanone and the neurotoxicant 2,5-hexanedione. Hexane metabolites are excreted in the urine, while unchanged hexane is excreted in expired air. (L175)</metabolism>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)</use-source>
  <min-risk-level>Chronic Inhalation: 0.6 ppm (L134)</min-risk-level>
  <health-effects>Hexane mainly affects the nervous system. It causes degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. Exposure to hexane may also damage the lungs and reproductive system. (L977, L978)</health-effects>
  <symptoms>Breathing large amounts of hexane causes numbness in the feet and hands, followed by muscle weakness in the feet and lower legs. Continued exposure may lead to paralysis of the arms and legs. However, if removed from the exposure, recovery occurs in 6 months to a year. Inhalation of high concentrations produces first a state of mild euphoria, followed by somnolence with headaches and nausea. (L175, A121)</symptoms>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-06-30T20:56:10Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:25:27Z</updated-at>
  <interacting-proteins></interacting-proteins>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id>CPD-622</biocyc-id>
  <ctd-id>C094658</ctd-id>
  <stitch-id>2,3-Dimethylbutane</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins>Cytochrome P450 2B6 (P20813)
Cytochrome P450 2B1 (P05181)
(L175)</metabolizing-proteins>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)C(C)C</moldb-smiles>
  <moldb-formula>C6H14</moldb-formula>
  <moldb-inchi>InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3</moldb-inchi>
  <moldb-inchikey>InChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">86.1754</moldb-average-mass>
  <moldb-mono-mass type="decimal">86.109550448</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1344453</chembl-id>
  <chemspider-id>6340</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
