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Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate

Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate - CAS 787-07-5

Catalog:	BB036230
Product Name:	Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate
CAS:	787-07-5
Synonyms:	diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate

Technical Data

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Computed Properties

IUPAC Name:	diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Description:	Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate (CAS# 787-07-5 ) is a useful research chemical.
Molecular Weight:	256.25
Molecular Formula:	C12H16O6
Canonical SMILES:	CCOC(=O)C1CC(=O)C(CC1=O)C(=O)OCC
InChI:	InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3
InChI Key:	KSKWGMNRWCYVAT-UHFFFAOYSA-N
Boiling Point:	375.7 °C at 760 mmHg
Melting Point:	127-129 °C
Purity:	95 %
Density:	1.233 g/cm³
Appearance:	Solid
LogP:	0.27700

Publication Number	Title	Priority Date
CN-112645806-A	Purification method of 1,4-cyclohexanedione	20201224
CN-112679329-A	Continuous production process of 1,4-cyclohexanedione	20201224
CN-111484603-A	Polyester based on Michael addition reaction and preparation method thereof	20200416
CN-111058318-A	Environment-friendly polyester color modifier and preparation method thereof	20191213
CN-210340737-U	Organic chemical pigment production preparation facilities	20190718

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Complexity:	337
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	256.09468823
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	256.09468823
Rotatable Bond Count:	6
Topological Polar Surface Area:	86.7
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3