1,4-Cyclohexanedione

CAT: 0024-sc-237750Size: 10 gDry Ice: NoHazardous: No

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CAT#:0024-sc-237750Size:10 g

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CAS Number

637-88-7

Chemical Information

1,4-Cyclohexanedione

Cyclohexane-1,4-dione is a cyclohexanedione with oxo substituents at positions 1 and 4.

CAS Number	637-88-7
PubChem CID	12511
IUPAC Name	cyclohexane-1,4-dione
Molecular Formula	C6H8O2
Molecular Weight	112.13
XLogP	-0.6
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	98

SMILES

C1CC(=O)CCC1=O

InChI

InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

InChIKey

DCZFGQYXRKMVFG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 637-88-7

CID: 12511

Formula: C6H8O2

MW: 112.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	112.13
XLogP3	-0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	112.052429494
Monoisotopic Mass	112.052429494
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	98.5
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

Catalog	Name
sc-233011	4,4-Dimethyl-1,3-cyclohexanedione
sc-474738	2,4,4-Trimethyl-1,3-cyclohexanedione
sc-226897	5-[4- (Methoxyphenyl) ]-1,3-cyclohexanedione
sc-233166	5- (4-Fluorophenyl) -1,3-cyclohexanedione
sc-233157	5- (4-Chlorophenyl) -1,3-cyclohexanedione
sc-253963	1,2-Cyclohexanedione
sc-213491	1,3-Cyclohexanedione
sc-213491A	1,3-Cyclohexanedione
sc-226896	5-[4- (Dimethylamino) phenyl]-1,3-cyclohexanedione
sc-251554	1,2-Cyclohexanedione dioxime

Catalog	Name
1032540 100	1,4-Cyclohexanedione
503022	1,4‐CYCLOHEXANEDIONE
TRC-C987992-100MG	1,4-Cyclohexanedione-d8
C30370-01	1,4-Cyclohexanedione 98%
37594-01	1,4-Cyclohexanedione pure, 99%
269023-01	1,4-Cyclohexanedione monoethlylene acetal
TRC-C987955-5G	1,4-Cyclohexanedione Monoethylene Acetal
TRC-D477983-500MG	4,4-Dimethyl-1,3-cyclohexanedione
TRC-C987890-5G	1,3-Cyclohexanedione