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Record Information
Version4.0
Creation Date2012-09-11 17:43:24 UTC
Update Date2017-10-23 19:07:16 UTC
HMDB IDHMDB0031456
Secondary Accession Numbers
  • HMDB31456
Metabolite Identification
Common Name2-Methylpropan-2-ol
Description2-Methylpropan-2-ol is found in ginger. tert-Butanol, or 2-methyl-2-propanol (colourless liquid or white solid, depending on the ambient temperature), is the simplest tertiary alcohol. It is one of the four isomers of butanol. tert-Butanol is a clear liquid with a camphor-like odor. It is very soluble in water and miscible with ethanol and diethyl ether. It is unique among the isomers of butanol because it tends to be a solid at room temperature, with a melting point slightly above 25C. (Wikipedia
Structure
Thumb
Synonyms
ValueSource
(CH3)3C-OHChEBI
1,1-DimethylethanolChEBI
t-ButanolChEBI
t-Butyl alchoholChEBI
t-ButylalkoholChEBI
Tert-butyl alcoholChEBI
TERTIARY-butyl alcoholChEBI
TrimethylcarbinolChEBI
TrimethylmethanolChEBI
2-Methyl N-propan-2-olHMDB
2-Methyl-2-propanolHMDB
Alcohol, tert-butylHMDB
DimethylethanolHMDB
t-Butyl alcoholHMDB
t-Butyl hydroxideHMDB
Tert-butanolHMDB
Tert-butyl hydroxideHMDB
Tert-butylalcoholHMDB
Trimethyl carbinolHMDB
Trimethyl methanolHMDB
Trimethyl-methanolHMDB
Alcohol, tertiary-butylMeSH
Tertiary butyl alcoholMeSH
t ButanolMeSH
Tert butanolMeSH
Tert butyl alcoholMeSH
Chemical FormulaC4H10O
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
IUPAC Name2-methylpropan-2-ol
Traditional Name2-methyl-2-propanol
CAS Registry Number75-65-0
SMILES
CC(C)(C)O
InChI Identifier
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChI KeyDKGAVHZHDRPRBM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

Source:

Role

Industrial application:

  Pharmaceutical industry:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point25.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.35Not Available
Predicted Properties
PropertyValueSource
Water Solubility154 g/LALOGPS
logP0.7ALOGPS
logP0.54ChemAxon
logS0.32ALOGPS
pKa (Strongest Acidic)18.09ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.07 m³·mol⁻¹ChemAxon
Polarizability8.94 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-71044e5a650abb3d5b60View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-e1e141eb4262f5c1a3e6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-de7e1d9fd31a3d61613fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-6712497b9eeb1353c71aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-65e69abee9404e664df2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9100000000-b73ffe3b2d82b1714dcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-ca19c44f73a1dccab5a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-ac023b2b1ce2ca5673a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5a545ef0bc2b130c379bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-3557c9b7b0b9398f2036View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-d61d5f6174998980c367View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-883fa142a5870653a624View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03900
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB006719
KNApSAcK IDNot Available
Chemspider ID6146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTert-Butanol
METLIN IDNot Available
PubChem Compound6386
PDB IDTBU
ChEBI ID45895
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Nally J, Nazareno J, Polesuk J, Maulding HV: Alcoholysis of medicinally active 5-aminodibenzo(a,d)cycloheptenes. J Pharm Sci. 1975 Mar;64(3):437-40. [PubMed:1151629 ]
  2. Simon LM, Laczko I, Demcsak A, Toth D, Kotorman M, Fulop L: The formation of amyloid-like fibrils of alpha-chymotrypsin in different aqueous organic solvents. Protein Pept Lett. 2012 May;19(5):544-50. [PubMed:22185498 ]
  3. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Enzymes

General function:
Involved in nucleic acid binding
Specific function:
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA
Gene Name:
RNASE1
Uniprot ID:
P07998
Molecular weight:
17644.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
TPI1
Uniprot ID:
P60174
Molecular weight:
26669.33
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
General function:
Involved in calcium ion binding
Specific function:
Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases. Together with CEP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis
Gene Name:
CALM1
Uniprot ID:
P62158
Molecular weight:
16837.5
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
General function:
Involved in aminopeptidase activity
Specific function:
Removes the amino-terminal methionine from nascent proteins. The catalytic activity of human METAP2 toward Met-Val peptides is consistently two orders of magnitude higher than that of METAP1, suggesting that it is responsible for processing proteins containing N-terminal Met-Val and Met-Thr sequences in vivo
Gene Name:
METAP2
Uniprot ID:
P50579
Molecular weight:
52891.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]