Diacetyl 98% For Synthesis

CAT: 1507-94500100Size: 100 mLDry Ice: NoHazardous: No

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CAS Number

431-03-8

HSN Code

29141990

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 Number	431-03-8
PubChem CID	650
IUPAC Name	butane-2,3-dione
Molecular Formula	C4H6O2
Molecular Weight	86.09
XLogP	-1.3
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	71

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

CAS: 431-03-8

CID: 650

Formula: C4H6O2

MW: 86.09

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	86.09
XLogP3	-1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	86.036779430
Monoisotopic Mass	86.036779430
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	71.5
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Diacetyl 98% For Synthesis

Chemical Information

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