Standard Compound Records

Database Entry: cq_03768

2D-Structure

3D-Structure

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Basic Information

Name:epsilon-Caprolactam
Synonyms:epsilon-Caprolactam;1,6-Hexalactam;1,6-Hexolactam;1-Aza-2-cycloheptanone;105-60-2;117955-36-9;168214-28-6;2-Azacycloheptanone;2-Ketohexamethylenimine;2-Oxohexamethyleneimine;2-Oxohexamethylenimine;2-Perhydroazepinone;2953-03-9;2H-Azepin-2-one, hexahydro-;2H-Azepin-7-one, hexahydro-;32838-21-4;32838-23-6;34876-18-1;5-21-06-00444 (Beilstein Handbook Reference);6-Aminocaproic acid lactam;6-Aminohexanoic acid cyclic lactam;6-Caprolactam;6-Hexanelactam;A1030;AI3-14515;Aminocaproic lactam;BRN 0106934;CAPROLACTAM;CCRIS 119;Caprolactam dust and vapor;Caprolactam monomer;Caprolactam solution;Caprolattame [French];Capron PK4;Cyclohexanone iso-oxime;EINECS 203-313-2;Epsylon kaprolaktam [Polish];Extrom 6N;HSDB 187;Hexahydro-2-azepinone;Hexahydro-2H-azepin-2-one;Hexahydro-2H-azepin-2-one (9CI);Hexamethylenimine, 2-oxo-;Hexanoic acid, 6-amino-, cyclic lactam;Hexanoic acid, 6-amino-, lactam;Hexanolactam;Hexanone isoxime;Hexanonisoxim [German];Kapromine;NCI-C50646;NSC 117393;Stilon;e-Kaprolaktam [Czech];azepan-2-one;gamma-caprolactam;hexanoic acid-6-amino-lactam;hexannic acid;perhydroazepin-2-one;E-caprolactam;2H-azepin-7-one,hexahydro;E-caprolactum;hexanoic acid-6-amino-,lactam;omega-caprolactum
Molecular Weight:113.15764
Formula:C6H11NO
CAS:105-60-2;117955-36-9;168214-28-6;2953-03-9;32838-21-4;32838-23-6;34876-18-1
Isomeric SMILES:C1CCC(=O)NCC1
Canonical SMILES:C1CCC(=O)NCC1
InChI:InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
Experimental Water Solubility:7.72E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:156.20 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.66 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06593
PubChem SID:150859
PubChem CID:7768
ChemIDplus:000105602
CHEBI:28579
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-883|
UM-BBD ID:|c0432|
BMRB ID:|epsilon_caprolactam|

NMR related

MMCD Experimental_NMR: expnmr_00489 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O1271488N_AN_AN_AN_A
2C414912,16,1366176.5N_AN_A179.36
3C2161114,18,4,54436.8N_AN_A36.88
4C2181316,19,8,92226.0N_AN_A23.50
5C2191418,17,10,111130.9N_AN_A30.01
6C2171219,15,6,73332.9N_AN_A30.73
7C2151017,13,2,35543.0N_AN_A42.66
8N13814,15,177N_AN_AN_AN_A
9H4316N_AN_A2.18N_AN_AN_A
10H5316N_AN_A2.18N_AN_AN_A
11H8518N_AN_A1.57N_AN_AN_A
12H9518N_AN_A1.57N_AN_AN_A
13H10619N_AN_A1.29N_AN_AN_A
14H11619N_AN_A1.29N_AN_AN_A
15H6417N_AN_A1.55N_AN_AN_A
16H7417N_AN_A1.55N_AN_AN_A
17H2215N_AN_A3.2N_AN_AN_A
18H3215N_AN_A3.2N_AN_AN_A
19H1113N_AN_A8.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:113.08406398
C13N14 Mass data:119.104193007
C12N15 Mass data:114.081098874
C13N15 Mass data:120.1012279

Miscellanea

Order_Status:DONE
Organism:map; sto; ko; pen; bmel359391; ddes207559; pacn267747; pcar338963; reut264198; tcru317025; cmi; ftw
Location:Fridge C UW Box 4 I2
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: