<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:31:28 UTC</creation_date>
  <update_date>2026-08-22 20:53:56 UTC</update_date>
  <accession/>
  <common_name>2-methylbutan-2-ol</common_name>
  <class>SmallMolecule</class>
  <description>2-methylbutan-2-ol is an organic compound with the formula C5H12O and an average molecular weight of 88.15 g/mol. 2-methylbutan-2-ol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds.

This compound is found in or released from 28 recorded sources. Within the category of electrical and electronic equipment, it is associated with amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors, among 11 other sources. In household cleaning and consumer products, it is found in bleaching agents, cigar cigarettes, soap dispensers, soap detergents, and perfumes within detergents and soaps, as well as one additional source. It is also linked to building and construction, specifically fencing. Furthermore, the compound is present in food, food processing, and cookware, where it is involved in the preparation of vinegar, the treatment of hops, food preservation, processing meats, and fermentation processes for beer.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C5H12O</chemical_formula>
  <average_molecular_weight>88.15</average_molecular_weight>
  <monisotopic_moleculate_weight>88.088815006</monisotopic_moleculate_weight>
  <iupac_name>2,2-dimethylpropan-1-ol</iupac_name>
  <traditional_iupac>neopentyl alcohol</traditional_iupac>
  <cas_registry_number>75-84-3</cas_registry_number>
  <smiles>CC(C)(C)CO</smiles>
  <inchi>InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3</inchi>
  <inchikey>KPSSIOMAKSHJJG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Alcohols and polyols</sub_class>
    <direct_parent>Primary alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.05e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>17.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-1.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,2-dimethylpropan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>88.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>88.088815006</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C)CO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H12O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KPSSIOMAKSHJJG-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>26.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3be1860&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6404</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6164</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
