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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:32:02 UTC
Update Date2019-01-11 19:47:19 UTC
HMDB IDHMDB0033772
Secondary Accession Numbers
  • HMDB33772
Metabolite Identification
Common Name2-Methyl-2-butanol
Description2-Methyl-2-butanol is found in apple. 2-Methyl-2-butanol is isolated from strawberry aroma.
Structure
Data?1547236039
Synonyms
ValueSource
1,1-Dimethyl-1-propanolHMDB
2-BUTANOL,2-methylHMDB
2-Methyl butanol-2HMDB
2-Methyl-2-butanol (tert-amyl alcohol)HMDB
2-Methylbutan-2-olHMDB
3-Methyl-butanol-(3)HMDB
3-Methylbutan-3-olHMDB
Amylalkohol, tertiaererHMDB
Amylene hydrate (NF)HMDB
Amylene hydrate, usanHMDB
Amylenum hydratumHMDB
C2H5C(CH3)2ohHMDB
Dimethyl ethyl carbinolHMDB
DimethylethylcarbinolHMDB
Ethyl dimethyl carbinolHMDB
EthyldimethylcarbinolHMDB
Methyl-2 butanol-2HMDB
Methyl-3 butanol-3HMDB
T-Amyl alcoholHMDB
T-Pentyl alcoholHMDB
Tert-amyl alcoholHMDB
Tert-isoamyl alcoholHMDB
Tert-N-amyl alcoholHMDB
Tert-pentanolHMDB
Tert-pentyl alcoholHMDB
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Name2-methylbutan-2-ol
Traditional Name2-methyl-2-butanol
CAS Registry Number75-85-4
SMILES
CCC(C)(C)O
InChI Identifier
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
InChI KeyMSXVEPNJUHWQHW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassTertiary alcohols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-8.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility110 mg/mL at 25 °CNot Available
LogP0.89Not Available
Predicted Properties
PropertyValueSource
Water Solubility55.8 g/LALOGPS
logP1.19ALOGPS
logP1.06ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)18.54ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.59 m³·mol⁻¹ChemAxon
Polarizability10.83 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-e28240c1ea5d94b4b4dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0821ab0d9a052553bbfaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9000000000-0baeab474747cad02981View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-3c51f1bef3465a1ccd85View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-e28240c1ea5d94b4b4dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0821ab0d9a052553bbfaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9000000000-0baeab474747cad02981View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-3c51f1bef3465a1ccd85View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-b0c96fb57bf5c113a09aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00gv-9400000000-38d2291c57fca8c5dfa4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-abab8cea46d09ee5e424View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-4c7b7c0cee175989e99eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-b03ea02f6f2d6c01c0e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-10f4bd33cb4e7b25cc01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-49967558d2d9251d79d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gi9-9000000000-ec91c528afd7d7b2e843View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-fba7029fc9e5c16b1c5aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011925
KNApSAcK IDNot Available
Chemspider ID6165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTert-Amyl alcohol
METLIN IDNot Available
PubChem Compound6405
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wolodko WT, James MN, Bridger WA: Crystallization of succinyl-CoA synthetase from Escherichia coli. J Biol Chem. 1984 Apr 25;259(8):5316-20. [PubMed:6371002 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .