Standard Compound Records

Database Entry: cq_01208

2D-Structure

3D-Structure

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Basic Information

Name:6-Hexanolide;1-Oxa-2-oxocycloheptane;epsilon-Caprolactone;2-Oxepanone;hexano-6-lactone
Synonyms:6-Hexanolide;1-Oxa-2-oxocycloheptane;epsilon-Caprolactone;2-Oxepanone;hexano-6-lactone;1,6-Hexanolide;5-17-09-00034 (Beilstein Handbook Reference);502-44-3;52004-64-5;6-Hexanolactone;6-Hydroxyhexanoic acid lactone;67184-99-0;80137-66-2;BRN 0106919;CAPROLACTONE;EINECS 207-938-1;Epsilon-caprolactone;HSDB 5670;Hexamethylene oxide, 2-oxo-;Hexan-6-olide;Hexanoic acid, 6-hydroxy-, epsilon-lactone;Hexanoic acid, epsilon-lactone;Placcel M;epsilon-Kaprolakton [Czech];oxepan-2-one;6-Hydroxyhexan-6-olide;E-caprolactone
Molecular Weight:114.1424
Formula:C6H10O2
CAS:502-44-3;52004-64-5;67184-99-0;80137-66-2
Isomeric SMILES:C1CCC(=O)OCC1
Canonical SMILES:C1CCC(=O)OCC1
InChI:InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
Experimental Water Solubility:
Predicted Water Solubility:112 mg/L [VP/HL]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01880
PubChem SID:153686
PubChem CID:10401
ChemIDplus:000502443
CHEBI:17915
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-101|
UM-BBD ID:|c0059|
BMRB ID:|epsilon_caprolactone|

NMR related

MMCD Experimental_NMR: expnmr_00517 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413815,12,1166174.0N_AN_A176.0
2C2151013,17,3,44436.0N_AN_A34.6
3O12713,1488N_AN_AN_AN_A
4O1161377N_AN_AN_AN_A
5C2171215,18,7,82225.4N_AN_A23.0
6C214912,16,1,25568.2N_AN_A69.2
7C2181317,16,9,101131.3N_AN_A29.0
8C2161114,18,5,63330.8N_AN_A29.3
9H3215N_AN_A2.25N_AN_AN_A
10H4215N_AN_A2.25N_AN_AN_A
11H7417N_AN_A1.68N_AN_AN_A
12H8417N_AN_A1.68N_AN_AN_A
13H1114N_AN_A4.08N_AN_AN_A
14H2114N_AN_A4.08N_AN_AN_A
15H9518N_AN_A1.29N_AN_AN_A
16H10518N_AN_A1.29N_AN_AN_A
17H5316N_AN_A1.57N_AN_AN_A
18H6316N_AN_A1.57N_AN_AN_A

Mass Spectra related

C12N14 Mass data:114.068079565
C13N14 Mass data:120.088208592
C12N15 Mass data:114.068079565
C13N15 Mass data:120.088208592

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bbr; bja; bma; bme; bps; bur; cal; dame; dcin; dcnb; ddha; dmgr; dncr; dyli; eppa; etae; gox; map; mlo; pmu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; sco; sil; sme; tcr; xac; xcb; xcc; xcv; xfa; xft; xoo; zmo; aau; azo; bpm; bxe; ccr; fal; hso; ko; lma; mkm; mmc; mva; nar; pat; pfo; pol; rde; reh; ret; rha; rpb; sus; syg; tbr; asp76114; bjap224911; mace188937; oihe182710; reut264198; aba; afm; ajs; ani; aor; apl; bbt; bcn; bra; csa; har; maq; mbb; mbo; mgi; mjl; mmr; mpt; msm; pic; pla; pmy; sen; syr; syx; xom
Location:Fridge C UW Box 2 G1
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: