Acetylacetone pure, 99%

CAT: 0565-96169-01Size: 500 mLDry Ice: NoHazardous: No

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CAT#:0565-96169-01Size:500 mL

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Description

Part A

CAS Number

123-54-6

UN Code

UN No.: 2310, IMCO Class No.: 3 (6.1), Packing Group: III

Storage Temperature

Room Temperature

Chemical Information

Acetylacetone

Acetylacetone is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.

CAS Number	123-54-6
PubChem CID	31261
IUPAC Name	pentane-2,4-dione
Molecular Formula	C5H8O2
Molecular Weight	100.12
XLogP	0.4
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	82

SMILES

CC(=O)CC(=O)C

InChI

InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChIKey

YRKCREAYFQTBPV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123-54-6

CID: 31261

Formula: C5H8O2

MW: 100.12

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	100.12
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	100.052429494
Monoisotopic Mass	100.052429494
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	82.3
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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Acetylacetone pure, 99%

Chemical Information

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