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CHEBI:45895 - tert-butanol

Default Structure
ChEBI IDCHEBI:45895
ChEBI Nametert-butanol
Stars
ASCII Nametert-butanol
DefinitionA tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.
Secondary ChEBI IDsCHEBI:26877, CHEBI:45893
Last Modified9 March 2018
DownloadsMolfile
FormulaC4H10O
Net Charge0
Average Mass74.123
Monoisotopic Mass74.07316
SMILESCC(C)(C)O
InChIInChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKeyDKGAVHZHDRPRBM-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
tert-butanol (CHEBI:45895) has parent hydride isobutane (CHEBI:30363)
tert-butanol (CHEBI:45895) has role human xenobiotic metabolite (CHEBI:76967)
tert-butanol (CHEBI:45895) is a tertiary alcohol (CHEBI:26878)
Incoming Relation(s)
tert-butyl ester (CHEBI:140402) has functional parent tert-butanol (CHEBI:45895)
methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate (CHEBI:48483) has functional parent tert-butanol (CHEBI:45895)
methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate (CHEBI:48492) has functional parent tert-butanol (CHEBI:45895)
methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate (CHEBI:48494) has functional parent tert-butanol (CHEBI:45895)
methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate (CHEBI:48484) has functional parent tert-butanol (CHEBI:45895)
methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate (CHEBI:48493) has functional parent tert-butanol (CHEBI:45895)
IUPAC Name 
2-methylpropan-2-ol
Synonyms  Source
1,1-dimethylethanolNIST Chemistry WebBook
(CH3)3C‒OHIUPAC
t-butanolNIST Chemistry WebBook
t-butyl alchoholNIST Chemistry WebBook
t-ButylalkoholChEBI
tert-butanolNIST Chemistry WebBook
UniProt Name  Source
tert-butanolUniProt
Manual XrefsDatabases
c0516UM-BBD
HMDB0031456HMDB
TBUPDBeChem
Tert-Butyl_alcoholWikipedia
Registry NumbersSources
Gmelin:1833Gmelin
Beilstein:906698Beilstein
Reaxys:906698Reaxys
CAS:75-65-0ChemIDplus
CAS:75-65-0NIST Chemistry WebBook
Citations