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Diacetyl for Synthesis

CAT: 0459-028011-01Size: 100 mLDry Ice: NoHazardous: No
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CAT#:0459-028011-01Size:100 mL
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CAS Number
431-03-8

Chemical Information

Butanedione

Butane-2,3-dione is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.

CAS Number431-03-8
PubChem CID650
IUPAC Namebutane-2,3-dione
Molecular FormulaC4H6O2
Molecular Weight86.09
XLogP-1.3
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity71
SMILES
CC(=O)C(=O)C
InChI
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKey
QSJXEFYPDANLFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butanedione
CAS: 431-03-8
CID: 650
Formula: C4H6O2
MW: 86.09
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight86.09
XLogP3-1.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass86.036779430
Monoisotopic Mass86.036779430
Topological Polar Surface Area34.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity71.5
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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