Standard Compound Records

Database Entry: cq_00295

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexanone
Synonyms:Cyclohexanone;108-94-1;AI3-00041;Anon;Anone;CCRIS 5897;CYCLOHEXANONE;Caswell No. 270;Cicloesanone [Italian];Cyclohexanon [Dutch];Cyclohexanone [UN1915] [Flammable liquid];Cyclohexyl ketone;Cykloheksanon [Polish];EINECS 203-631-1;EPA Pesticide Chemical Code 025902;HSDB 186;Hexanon;Hytrol O;Ketohexamethylene;NCI-C55005;NSC 5711;Nadone;Pimelic ketone;Pimelin ketone;RCRA waste no. U057;RCRA waste number U057;Sextone;UN1915;cyclohexanone
Molecular Weight:98.143
Formula:C6H10O
CAS:108-94-1
Isomeric SMILES:C1CCC(=O)CC1
Canonical SMILES:C1CCC(=O)CC1
InChI:InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Experimental Water Solubility:2.5E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:19.58 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.81 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.03 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00414
PubChem SID:151080
PubChem CID:7967
ChemIDplus:000108941
CHEBI:17854
HMDB:
PDB Component ID:|CYH|
MetaCyc ID:|CYCLOHEXANONE|
UM-BBD ID:|c0195|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00363 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O1141277N_AN_AN_AN_A
2C412511,13,1466211.0N_AN_A209.7
3C213612,15,1,24443.2N_AN_A41.5
4C215713,17,5,62224.4N_AN_A26.6
5C217815,16,9,101126.6N_AN_A24.6
6C216717,14,7,83224.4N_AN_A26.6
7C214612,16,3,45443.2N_AN_A41.5
8H1113N_AN_A2.22N_AN_AN_A
9H2113N_AN_A2.22N_AN_AN_A
10H5215N_AN_A1.8N_AN_AN_A
11H6215N_AN_A1.8N_AN_AN_A
12H9317N_AN_A1.8N_AN_AN_A
13H10317N_AN_A1.8N_AN_AN_A
14H7216N_AN_A1.8N_AN_AN_A
15H8216N_AN_A1.8N_AN_AN_A
16H3114N_AN_A2.22N_AN_AN_A
17H4114N_AN_A2.22N_AN_AN_A

Mass Spectra related

C12N14 Mass data:98.0731649431
C13N14 Mass data:104.09329397
C12N15 Mass data:98.0731649431
C13N15 Mass data:104.09329397

Miscellanea

Order_Status:DONE
Organism:aci; bha; bja; bur; cal; ccr; ddha; dmgr; dncr; eba; ecsi; egar; ehvu; eosa; esbi; esof; etae; lpl; map; neu; nfa; reu; sco; bxe; dcin; dyli; fal; hne; ko; lsl; mkm; mmc; msm; mva; nar; nmu; reh; rha; asp76114; bjap224911; mace188937; msme246196; oihe182710; reut264198; ajs; bbt; csa; maq; mbb; mbo; mgi; mjl; mpt; pap; pic; pla; pmy; ret; sen
Location:Fridge C UW Box 1 C2
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:|cq_01287|
Comments: