Standard Compound Records

Database Entry: cq_07897

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexane
Synonyms:Cyclohexane;110-82-7;AI3-08222;Benzene, hexahydro-;Benzenehexahydride;CCRIS 3928;CYCLOHEXANE;Caswell No. 269;Cicloesano [Italian];Cyclohexaan [Dutch];Cyclohexan [German];Cyclohexane [UN1145] [Flammable liquid];Cykloheksan [Polish];EINECS 203-806-2;EPA Pesticide Chemical Code 025901;HSDB 60;Hexahydrobenzene;Hexamethylene;Hexanaphthene;NSC 406835;RCRA waste no. U056;RCRA waste number U056;UN1145;cyclohexane;hexahydro-Benzene
Molecular Weight:84.15948
Formula:C6H12
CAS:110-82-7
Isomeric SMILES:C1CCCCC1
Canonical SMILES:C1CCCCC1
InChI:InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2
Experimental Water Solubility:55 mg/L [MCAULIFFE,C (1966)]
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.44 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.46 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11249
PubChem SID:151198
PubChem CID:8078
ChemIDplus:000110827
CHEBI:29005
HMDB:
PDB Component ID:|CHX|
MetaCyc ID:
UM-BBD ID:|c0941|
BMRB ID:|cyclohexane|

NMR related

MMCD Experimental_NMR: expnmr_00568 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C213214,15,1,21128.0N_AN_A27.1
2C214213,16,3,42128.0N_AN_A27.1
3C216214,18,7,84128.0N_AN_A27.1
4C218216,17,11,126128.0N_AN_A27.1
5C217218,15,9,105128.0N_AN_A27.1
6C215213,17,5,63128.0N_AN_A27.1
7H1113N_AN_A1.44N_AN_A1.45
8H2113N_AN_A1.44N_AN_A1.45
9H3114N_AN_A1.44N_AN_A1.45
10H4114N_AN_A1.44N_AN_A1.45
11H7116N_AN_A1.44N_AN_A1.45
12H8116N_AN_A1.44N_AN_A1.45
13H11118N_AN_A1.44N_AN_A1.45
14H12118N_AN_A1.44N_AN_A1.45
15H9117N_AN_A1.44N_AN_A1.45
16H10117N_AN_A1.44N_AN_A1.45
17H5115N_AN_A1.44N_AN_A1.45
18H6115N_AN_A1.44N_AN_A1.45

Mass Spectra related

C12N14 Mass data:84.0939003852
C13N14 Mass data:90.114029412
C12N15 Mass data:84.0939003852
C13N15 Mass data:90.114029412

Miscellanea

Order_Status:DONE
Organism:map; fal; ko
Location:Fridge C UW Box 6 A3
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: