Standard Compound Records

Database Entry: cq_08854

2D-Structure

3D-Structure

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Basic Information

Name:cis-Cyclohexane-1,2-diol
Synonyms:cis-Cyclohexane-1,2-diol;1,2-Cyclohexanediol, cis- (8CI)(9CI);1792-81-0;Grandidentol;NSC 52143;cis-1,2-Cyclohexanediol;cis-1,2-Dihydroxycyclohexane;(1R,2R)-cyclohexane-1,2-diol
Molecular Weight:116.15828
Formula:C6H12O2
CAS:1792-81-0
Isomeric SMILES:C1CC[C@@H]([C@@H](C1)O)O
Canonical SMILES:C1CCC(C(C1)O)O
InChI:InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
Experimental Water Solubility:
Predicted Water Solubility:6.59E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):0.23 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.22 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12313
PubChem SID:669833
PubChem CID:92903
ChemIDplus:001792810
CHEBI:32329
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00461 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C217715,19,7,84330.3N_AN_AN_A
2C215617,16,3,42122.1N_AN_AN_A
3C216615,18,5,61122.1N_AN_AN_A
4C218716,20,9,103330.3N_AN_AN_A
5C320818,19,14,125577.6N_AN_AN_A
6C319817,20,13,116577.6N_AN_AN_A
7O13519,187N_AN_AN_AN_A
8O14520,277N_AN_AN_AN_A
9H7317N_AN_A1.465N_AN_AN_A
10H8317N_AN_A1.715N_AN_AN_A
11H3215N_AN_A1.39N_AN_AN_A
12H4215N_AN_A1.49N_AN_AN_A
13H5216N_AN_A1.39N_AN_AN_A
14H6216N_AN_A1.49N_AN_AN_A
15H9318N_AN_A1.465N_AN_AN_A
16H10318N_AN_A1.715N_AN_AN_A
17H12420N_AN_A3.25N_AN_AN_A
18H11419N_AN_A3.25N_AN_AN_A
19H1113N_AN_A4.81N_AN_AN_A
20H2114N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:116.083729629
C13N14 Mass data:122.103858656
C12N15 Mass data:116.083729629
C13N15 Mass data:122.103858656

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_02214|
Comments: