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Home Other Building Blocks 2-Butanone, 3-hydroxy-3-methyl-

2-Butanone, 3-hydroxy-3-methyl-

CAS No.:
115-22-0
Catalog Number:
AG000FJU
Molecular Formula:
C5H10O2
Molecular Weight:
102.1317
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Product Description
Catalog Number:
AG000FJU
Chemical Name:
2-Butanone, 3-hydroxy-3-methyl-
CAS Number:
115-22-0
Molecular Formula:
C5H10O2
Molecular Weight:
102.1317
MDL Number:
MFCD00004460
IUPAC Name:
3-hydroxy-3-methylbutan-2-one
InChI:
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
InChI Key:
BNDRWEVUODOUDW-UHFFFAOYSA-N
SMILES:
CC(=O)C(O)(C)C
EC Number:
204-073-1
NSC Number:
5576
Properties
Complexity:
84.1  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
102.068g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
102.133g/mol
Monoisotopic Mass:
102.068g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  
Literature
Title Journal
A remarkable multicomponent cascade sequence for the formation of a spirocyclic polyether. Organic letters 20110805
Constraint-based modeling analysis of the metabolism of two Pelobacter species. BMC systems biology 20100101
Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules. The journal of physical chemistry. A 20051229
Properties