Standard Compound Records

Database Entry: cq_03442

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexan-1,2-dione
Synonyms:Cyclohexan-1,2-dione;1,2-CYCLOHEXANEDIONE;1,2-Dioxocyclohexane;4-07-00-01982 (Beilstein Handbook Reference);765-87-7;AI3-25042;BRN 0507419;CCRIS 6296;EINECS 212-155-3;NSC 32950;cyclohexane-1,2-quinone;cyclohexane-1,2-dione
Molecular Weight:112.12652
Formula:C6H8O2
CAS:765-87-7
Isomeric SMILES:C1CCC(=O)C(=O)C1
Canonical SMILES:C1CCC(=O)C(=O)C1
InChI:InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
Experimental Water Solubility:
Predicted Water Solubility:5.02E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.47 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06105
PubChem SID:156358
PubChem CID:13006
ChemIDplus:000765877
CHEBI:4008
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C411412,13,955197.5N_AN_A194.2
2C412411,14,1065197.5N_AN_A194.2
3C213511,15,1,23335.0N_AN_A23.3
4O931177N_AN_AN_AN_A
5C214512,16,3,44335.0N_AN_A23.3
6O1031287N_AN_AN_AN_A
7C215613,16,5,61124.7N_AN_A23.9
8C216614,15,7,82124.7N_AN_A23.9
9H1113N_AN_A2.4N_AN_AN_A
10H2113N_AN_A2.4N_AN_AN_A
11H3114N_AN_A2.4N_AN_AN_A
12H4114N_AN_A2.4N_AN_AN_A
13H5215N_AN_A1.62N_AN_AN_A
14H6215N_AN_A1.62N_AN_AN_A
15H7216N_AN_A1.62N_AN_AN_A
16H8216N_AN_A1.62N_AN_AN_A

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:bba; bce; bcz; btk; eosa; epta; esbi; fnu; hma; map; mpa; pha; rba; abo; azo; btl; bxe; chu; gbe; ko; lwe; mav; msm; rha; sru; afm; fps; ftw; mbb; mpt; rci; ssa
Location:Fridge C UW Box 4 F5
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: