Standard Compound Records

2D-Structure

Name:	1,4-Cyclohexanedione
Synonyms:	1,4-Cyclohexanedione;1,4-Dioxocyclohexane;637-88-7;AI3-22410;EINECS 211-306-0;NSC 7192;TETRAHYDROQUINONE;cyclohexane-1,4-quinone;cyclohexane-1,4-dione
Molecular Weight:	112.12652
Formula:	C6H8O2
CAS:	637-88-7
Isomeric SMILES:	C1CC(=O)CCC1=O
Canonical SMILES:	C1CC(=O)CCC1=O
InChI:	InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
Experimental Water Solubility:
Predicted Water Solubility:	6.16E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):	-0.92 [MEYLAN,WM & HOWARD,PH (1995)]

Atom ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	C4	11	3	13,15,9	5	5	211.0	N_A	N_A	N_A
2	C2	13	4	11,14,1,2	1	1	36.5	N_A	N_A	N_A
3	C2	15	4	11,16,5,6	3	1	36.5	N_A	N_A	N_A
4	O	9	2	11	7	7	N_A	N_A	N_A	N_A
5	C2	14	4	13,12,3,4	2	1	36.5	N_A	N_A	N_A
6	C2	16	4	15,12,7,8	4	1	36.5	N_A	N_A	N_A
7	C4	12	3	14,16,10	6	5	211.0	N_A	N_A	N_A
8	O	10	2	12	8	7	N_A	N_A	N_A	N_A
9	H	1	1	13	N_A	N_A	2.73	N_A	N_A	2.73
10	H	2	1	13	N_A	N_A	2.73	N_A	N_A	2.73
11	H	5	1	15	N_A	N_A	2.73	N_A	N_A	2.73
12	H	6	1	15	N_A	N_A	2.73	N_A	N_A	2.73
13	H	3	1	14	N_A	N_A	2.73	N_A	N_A	2.73
14	H	4	1	14	N_A	N_A	2.73	N_A	N_A	2.73
15	H	7	1	16	N_A	N_A	2.73	N_A	N_A	2.73
16	H	8	1	16	N_A	N_A	2.73	N_A	N_A	2.73