You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Database of hazardous chemicals.
Record Information
Version1.0
Creation Date2016-05-19 01:32:28 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004017
Identification
Common Nametert-Butyl alcohol
ClassSmall Molecule
DescriptionA tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical 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, 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 Mass74.122 g/mol
Monoisotopic Mass74.073 g/mol
CAS Registry Number75-65-0
IUPAC Name2-methylpropan-2-ol
Traditional Name2-methyl-2-propanol
SMILESCC(C)(C)O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0a4i-9000000000-65e69abee9404e664df2View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-71044e5a650abb3d5b60View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-e1e141eb4262f5c1a3e6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-de7e1d9fd31a3d61613fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-6712497b9eeb1353c71aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-00di-9100000000-b73ffe3b2d82b1714dcbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-71044e5a650abb3d5b60View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-e1e141eb4262f5c1a3e6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-de7e1d9fd31a3d61613fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-6712497b9eeb1353c71aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-2aeeb231544bed908c5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-b0818591ffca1f29c3ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-53bfeec057cd9311150fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-4256cf8850659dacd159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-4256cf8850659dacd159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-da8c30989484df97c2d3View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB03900
HMDB IDHMDB0031456
FooDB IDFDB006719
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDTBU
Wikipedia LinkTert-Butyl_alcohol
Chemspider ID6146
ChEBI ID45895
PubChem Compound ID6386
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11409007
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11452135
3. 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.
4. 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.
5. Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.