CHEBI:45895 - tert-butanol

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ChEBI Name tert-butanol
ChEBI ID CHEBI:45895
ChEBI ASCII Name tert-butanol
Definition A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:45893, CHEBI:26877
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Formula C4H10O
Net Charge 0
Average Mass 74.12160
Monoisotopic Mass 74.073
InChI InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey DKGAVHZHDRPRBM-UHFFFAOYSA-N
SMILES CC(C)(C)O
Roles Classification
Biological Role(s): human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
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ChEBI Ontology
Outgoing 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 tert-butyl benzoate (CHEBI:34034) 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)
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)
IUPAC Name
2-methylpropan-2-ol
Synonyms Sources
(CH3)3C‒OH IUPAC
1,1-dimethylethanol NIST Chemistry WebBook
t-butanol NIST Chemistry WebBook
t-butyl alchohol NIST Chemistry WebBook
t-Butylalkohol ChEBI
tert-butanol NIST Chemistry WebBook
tert-butanol UniProt
tert-butyl alcohol NIST Chemistry WebBook
TERTIARY-BUTYL ALCOHOL PDBeChem
trimethylcarbinol NIST Chemistry WebBook
trimethylmethanol NIST Chemistry WebBook
Database Links Databases
c0516 UM-BBD
HMDB31456 HMDB
TBU PDBeChem
Tert-Butyl_alcohol Wikipedia
View more database links
Registry Numbers Types Sources
1833 Gmelin Registry Number Gmelin
75-65-0 CAS Registry Number ChemIDplus
75-65-0 CAS Registry Number NIST Chemistry WebBook
906698 Beilstein Registry Number Beilstein
906698 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11409007 PubMed citation Europe PMC
11452135 PubMed citation Europe PMC
Last Modified
23 May 2016