<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3473</id>
  <title>T3D3431</title>
  <common-name>N-Heptane</common-name>
  <description>N-Heptane is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. (Wikipedia) N-Heptane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.</description>
  <cas>142-82-5</cas>
  <pubchem-id>8900</pubchem-id>
  <chemical-formula>C7H16</chemical-formula>
  <weight>100.125200</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-90.6°C</melting-point>
  <boiling-point>98.4 (209.1°F)</boiling-point>
  <density nil="true"/>
  <solubility>0.0034 mg/mL at 25°C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (T29) ; inhalation (T29) ; dermal  (T29)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Petroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)</mechanism-of-toxicity>
  <metabolism>Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)</metabolism>
  <toxicity>LD50: 222 mg/kg (Intravenous, Mouse) (T14)
LC50: 75 g/m3 over 2 hours (Inhalation, Mouse) (T14)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>N-Heptane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (L135)</carcinogenicity>
  <use-source>Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)</health-effects>
  <symptoms>Heptane affects the central nervous system and may cause lightheadedness, giddiness, stupor, vertigo, incoordination, loss of appetite, nausea, and unconsciousness. Direct skin contact with heptane may cause pain, burning, and itching. (T29)</symptoms>
  <treatment>Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)</treatment>
  <created-at type="dateTime">2009-07-30T17:58:14Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:02Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Heptane</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C00666</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>43098</chebi-id>
  <biocyc-id>CPD-101</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>n-Heptane</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id>HP6</pdb-id>
  <actor-id>3699</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCC</moldb-smiles>
  <moldb-formula>C7H16</moldb-formula>
  <moldb-inchi>InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3</moldb-inchi>
  <moldb-inchikey>InChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">100.2019</moldb-average-mass>
  <moldb-mono-mass type="decimal">100.125200512</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>4.66</logp>
  <hmdb-id>HMDB31447</hmdb-id>
  <chembl-id>CHEMBL134658</chembl-id>
  <chemspider-id>8560</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 nil="true"/>
  <structure-image-caption nil="true"/>
</compound>
