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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:24 UTC
Update Date2021-10-13 06:15:53 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
Data?1563862128
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, MeSH
DimethylethanolHMDB
t-Butyl alcoholHMDB
t-Butyl hydroxideHMDB
Tert-butanolHMDB
Tert-butyl hydroxideHMDB
Tert-butylalcoholHMDB
Trimethyl carbinolHMDB
Trimethyl methanolHMDB
Trimethyl-methanolHMDB
Alcohol, tertiary-butylMeSH, HMDB
Tertiary butyl alcoholMeSH, HMDB
t ButanolMeSH, HMDB
Tert butanolMeSH, HMDB
Tert butyl alcoholMeSH, HMDB
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
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25.4 °CNot Available
Boiling Point82.40 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility154 g/LALOGPS
logP10(0.7) g/LALOGPS
logP10(0.54) g/LChemAxon
logS10(0.32) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.98231661259
DarkChem[M-H]-107.24231661259
DeepCCS[M+H]+125.38330932474
DeepCCS[M-H]-123.430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylpropan-2-olCC(C)(C)O863.0Standard polar33892256
2-Methylpropan-2-olCC(C)(C)O518.0Standard non polar33892256
2-Methylpropan-2-olCC(C)(C)O483.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylpropan-2-ol,1TMS,isomer #1CC(C)(C)O[Si](C)(C)C691.4Semi standard non polar33892256
2-Methylpropan-2-ol,1TBDMS,isomer #1CC(C)(C)O[Si](C)(C)C(C)(C)C916.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-71044e5a650abb3d5b602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-e1e141eb4262f5c1a3e62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-de7e1d9fd31a3d61613f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-6712497b9eeb1353c71a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-71044e5a650abb3d5b602018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-e1e141eb4262f5c1a3e62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-de7e1d9fd31a3d61613f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropan-2-ol EI-B (Non-derivatized)splash10-0a4i-9000000000-6712497b9eeb1353c71a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropan-2-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-65e69abee9404e664df22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropan-2-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9100000000-b73ffe3b2d82b1714dcb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropan-2-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Positive-QTOFsplash10-004i-9000000000-ca19c44f73a1dccab5a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Positive-QTOFsplash10-004i-9000000000-ac023b2b1ce2ca5673a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-5a545ef0bc2b130c379b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Negative-QTOFsplash10-00di-9000000000-3557c9b7b0b9398f20362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Negative-QTOFsplash10-00di-9000000000-d61d5f6174998980c3672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Negative-QTOFsplash10-00di-9000000000-883fa142a5870653a6242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Positive-QTOFsplash10-0a4i-9000000000-2aeeb231544bed908c5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-b0818591ffca1f29c3ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Positive-QTOFsplash10-0a4i-9000000000-53bfeec057cd9311150f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 10V, Negative-QTOFsplash10-00di-9000000000-4256cf8850659dacd1592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 20V, Negative-QTOFsplash10-00di-9000000000-4256cf8850659dacd1592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropan-2-ol 40V, Negative-QTOFsplash10-0ab9-9000000000-da8c30989484df97c2d32021-09-22Wishart LabView Spectrum
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 IDDB03900
Phenol Explorer Compound IDNot Available
FooDB IDFDB006719
KNApSAcK IDNot Available
Chemspider ID6146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTert-Butyl_alcohol
METLIN IDNot Available
PubChem Compound6386
PDB IDTBU
ChEBI ID45895
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047291
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 ]