Standard Compound Records

Database Entry: cq_04831

2D-Structure

3D-Structure

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Basic Information

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)]

Biology and Chemistry related

KEGG Compound ID:C08063
PubChem SID:155833
PubChem CID:12511
ChemIDplus:000637887
CHEBI:28286
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0554|
BMRB ID:|1_4_cyclohexanedione|

NMR related

MMCD Experimental_NMR: expnmr_00536 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C411313,15,955211.0N_AN_AN_A
2C213411,14,1,21136.5N_AN_AN_A
3C215411,16,5,63136.5N_AN_AN_A
4O921177N_AN_AN_AN_A
5C214413,12,3,42136.5N_AN_AN_A
6C216415,12,7,84136.5N_AN_AN_A
7C412314,16,1065211.0N_AN_AN_A
8O1021287N_AN_AN_AN_A
9H1113N_AN_A2.73N_AN_A2.73
10H2113N_AN_A2.73N_AN_A2.73
11H5115N_AN_A2.73N_AN_A2.73
12H6115N_AN_A2.73N_AN_A2.73
13H3114N_AN_A2.73N_AN_A2.73
14H4114N_AN_A2.73N_AN_A2.73
15H7116N_AN_A2.73N_AN_A2.73
16H8116N_AN_A2.73N_AN_A2.73

Mass Spectra related

C12N14 Mass data:112.052429501
C13N14 Mass data:118.072558528
C12N15 Mass data:112.052429501
C13N15 Mass data:118.072558528

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 H4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: