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4-Hydroxy-4-methyl-2-pentanone

CAT: 0127-OR924093-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR924093-01Size:100 g
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CAS Number
123-42-2
MDL Number
MFCD00004471
Purity
95%
Smiles
CC(=O)CC(C)(C)O

Chemical Information

Diacetone Alcohol

Diacetone alcohol is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite.

CAS Number123-42-2
PubChem CID31256
IUPAC Name4-hydroxy-4-methylpentan-2-one
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP-0.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity94
SMILES
CC(=O)CC(C)(C)O
InChI
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey
SWXVUIWOUIDPGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diacetone Alcohol
CAS: 123-42-2
CID: 31256
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass116.083729621
Monoisotopic Mass116.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity94.7
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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