<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3484</id>
  <title>T3D3442</title>
  <common-name>3-Methylheptane</common-name>
  <description>3-Methylheptane is found in herbs and spices. 3-Methylheptane is a constituent of Cicer arietinum (chickpea), Jasminum sambac (Arabian jasmine) and other plant species 3-Methylheptane is a branched alkane isomeric to octane. Its structural formula is CH3CH2CH(CH3)CH2CH2CH2CH3. It has one stereocenter.3-Methylheptane 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>589-81-1</cas>
  <pubchem-id>11519</pubchem-id>
  <chemical-formula>C8H18</chemical-formula>
  <weight>114.140850</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-100°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.000792 mg/mL at 25°C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (L400) ; inhalation (L400) ; dermal  (L400)</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 nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Octanes may be found in gasoline. (L1296)</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>Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)</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">2009-07-30T17:58:19Z</created-at>
  <updated-at type="dateTime">2026-04-04T19:09:43Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/3-Methylheptane</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>35547</chebi-id>
  <biocyc-id>CPD-101</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>3-Methylheptane</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCC(C)CC</moldb-smiles>
  <moldb-formula>C8H18</moldb-formula>
  <moldb-inchi>InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3</moldb-inchi>
  <moldb-inchikey>LAIUFBWHERIJIH-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">114.2285</moldb-average-mass>
  <moldb-mono-mass type="decimal">114.140850576</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB31583</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>11035</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"/>
  <chemdb-id>CHEM002471</chemdb-id>
  <dsstox-id>DTXSID90862250</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00042590</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>0.0</moldb-polar-surface-area>
  <moldb-refractivity>38.5578</moldb-refractivity>
  <moldb-polarizability>16.06741375657294</moldb-polarizability>
  <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count>
  <moldb-acceptor-count>0</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>4.82</moldb-alogps-logp>
  <moldb-alogps-logs>-4.38</moldb-alogps-logs>
  <moldb-alogps-solubility>4.72e-03 g/l</moldb-alogps-solubility>
</compound>
