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Tert-Butanol

CAT: 0127-OR70032-01Size: 1 LDry Ice: NoHazardous: No
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CAS Number
75-65-0
Synonyms
2-Methylpropan-2-ol, tert-Butyl alcohol
MDL Number
MFCD00004464
Purity
99%
Smiles
CC(C)(C)O

Chemical Information

tert-Butanol

Tert-butanol is a tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has a role as a human xenobiotic metabolite. It derives from a hydride of an isobutane.

CAS Number75-65-0
PubChem CID6386
IUPAC Name2-methylpropan-2-ol
Molecular FormulaC4H10O
Molecular Weight74.12
XLogP0.5
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count5
Formal Charge0
Complexity25
SMILES
CC(C)(C)O
InChI
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butanol
CAS: 75-65-0
CID: 6386
Formula: C4H10O
MW: 74.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight74.12
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass74.073164938
Monoisotopic Mass74.073164938
Topological Polar Surface Area20.2 Ų
Heavy Atom Count5
Formal Charge0
Complexity25.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TSH-00064-01Tert-Butanol
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