Standard Compound Records

Database Entry: cq_00584

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol
Synonyms:Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;1-Cyclohexanol;108-93-0;4-06-00-00020 (Beilstein Handbook Reference);AI3-00040;Adronal;Adronol;Anol;BRN 0906744;CCRIS 5896;CYCLOHEXANOL;Cicloesanolo [Italian];Cyclohexanone cyclohexanol mixture;Cyclohexyl alcohol;Cykloheksanol [Polish];EINECS 203-630-6;HSDB 61;Hydralin;Hydrophenol;Hydroxycyclohexane;NSC 403656;Naxol;Phenol, hexahydro-;cyclohexanol;tramadol;cyclohexyl-alcohol
Molecular Weight:100.15888
Formula:C6H12O
CAS:108-93-0
Isomeric SMILES:C1CCC(CC1)O
Canonical SMILES:C1CCC(CC1)O
InChI:InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
Experimental Water Solubility:4.2E+004 mg/L [FISHER,WB & VANPEPPEN,JF (1978)]
Predicted Water Solubility:17.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.23 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.35 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00854
PubChem SID:151079
PubChem CID:7966
ChemIDplus:000108930
CHEBI:18099
HMDB:
PDB Component ID:|CXL|
MetaCyc ID:|CYCLOHEXANOL|
UM-BBD ID:|c0175|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00368 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C217915,19,8,94436.5N_AN_AN_A
2C215817,14,4,52221.8N_AN_AN_A
3C214715,16,2,31128.3N_AN_AN_A
4C216814,18,6,73221.8N_AN_AN_A
5C218916,19,10,115436.5N_AN_AN_A
6C3191017,18,13,126672.7N_AN_AN_A
7O13619,177N_AN_AN_AN_A
8H8417N_AN_A1.465N_AN_AN_A
9H9417N_AN_A1.715N_AN_AN_A
10H4315N_AN_A1.39N_AN_AN_A
11H5315N_AN_A1.49N_AN_AN_A
12H2214N_AN_A1.425N_AN_AN_A
13H3214N_AN_A1.455N_AN_AN_A
14H6316N_AN_A1.39N_AN_AN_A
15H7316N_AN_A1.49N_AN_AN_A
16H10418N_AN_A1.465N_AN_AN_A
17H11418N_AN_A1.715N_AN_AN_A
18H12519N_AN_A3.17N_AN_AN_A
19H1113N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:100.088815007
C13N14 Mass data:106.108944034
C12N15 Mass data:100.088815007
C13N15 Mass data:106.108944034

Miscellanea

Order_Status:DONE
Organism:aci; bha; ccr; dncr; eba; ecsi; egar; ehvu; eosa; esbi; esof; etae; lpl; map; neu; nfa; sco; fal; hne; ko; lsl; msm; nmu; reh; rha; asp76114; bjap224911; mace188937; msme246196; oihe182710; reut264198; bbt; csa; pap; ret
Location:Fridge C UW Box 1 I2
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: