Standard Compound Records

Database Entry: cq_02214

2D-Structure

3D-Structure

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Basic Information

Name:trans-Cyclohexane-1,2-diol;trans-1,2-Cyclohexanediol
Synonyms:trans-Cyclohexane-1,2-diol;trans-1,2-Cyclohexanediol;1460-57-7;AI3-06458;EINECS 215-956-6;NSC 34836;trans-1,2-Dihydroxycyclohexane;(1R,2R)-cyclohexane-1,2-diol
Molecular Weight:116.15828
Formula:C6H12O2
CAS:1460-57-7
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-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:6.59E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):0.08 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03739
PubChem SID:669815
PubChem CID:92886
ChemIDplus:001460577
CHEBI:16931
HMDB:
PDB Component ID:
MetaCyc ID:|TRANS-CYCLOHEXANE-12-DIOL|
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
1C319820,17,13,115577.6N_AN_A75.6
2C320819,18,14,126577.6N_AN_A75.6
3C217719,15,7,83330.3N_AN_A32.9
4O13519,177N_AN_AN_AN_A
5C218720,16,9,104330.3N_AN_A32.9
6O14520,287N_AN_AN_AN_A
7C215617,16,3,41122.1N_AN_A24.4
8C216618,15,5,62122.1N_AN_A24.4
9H11419N_AN_A3.25N_AN_AN_A
10H12420N_AN_A3.25N_AN_AN_A
11H7317N_AN_A1.465N_AN_AN_A
12H8317N_AN_A1.715N_AN_AN_A
13H9318N_AN_A1.465N_AN_AN_A
14H10318N_AN_A1.715N_AN_AN_A
15H3215N_AN_A1.39N_AN_AN_A
16H4215N_AN_A1.49N_AN_AN_A
17H5216N_AN_A1.39N_AN_AN_A
18H6216N_AN_A1.49N_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; meta
Location:Fridge C UW Box 3 I2
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_08854|
Comments: