Standard Compound Records

Database Entry: cq_19521

2D-Structure

3D-Structure

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Basic Information

Name:Octamethylcyclotetrasiloxane
Synonyms:Octamethylcyclotetrasiloxane;2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
Molecular Weight:296.61576
Formula:C8H24O4Si4
CAS:556-67-2
Isomeric SMILES:[H]C([H])([H])[Si]1(O[Si](O[Si](O[Si](O1)(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3
Experimental Water Solubility:0.005 mg/L [DOW CORNING (1987)]
Predicted Water Solubility:0.14 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):5.10 [TSCATS]
Predicted LogP(octanol-water):3.56 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:14709483
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0578|
BMRB ID:|octamethylcyclotetrasiloxane|

NMR related

MMCD Experimental_NMR: expnmr_00775 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Si37425,26,29,301313N_AN_AN_AN_A
2Si38425,27,31,321413N_AN_AN_AN_A
3Si39426,28,33,341513N_AN_AN_AN_A
4Si40427,28,35,361613N_AN_AN_AN_A
5O25237,3899N_AN_AN_AN_A
6O26237,39109N_AN_AN_AN_A
7O27238,40119N_AN_AN_AN_A
8O28239,40129N_AN_AN_AN_A
9C129337,1,2,3113.3N_AN_AN_A
10C130337,4,5,6213.3N_AN_AN_A
11C131338,7,8,9313.3N_AN_AN_A
12C132338,10,11,12413.3N_AN_AN_A
13C133339,13,14,15513.3N_AN_AN_A
14C134339,16,17,18613.3N_AN_AN_A
15C135340,19,20,21713.3N_AN_AN_A
16C136340,22,23,24813.3N_AN_AN_A
17H1129N_AN_A0.14N_AN_AN_A
18H2129N_AN_A0.14N_AN_AN_A
19H3129N_AN_A0.14N_AN_AN_A
20H4130N_AN_A0.14N_AN_AN_A
21H5130N_AN_A0.14N_AN_AN_A
22H6130N_AN_A0.14N_AN_AN_A
23H7131N_AN_A0.14N_AN_AN_A
24H8131N_AN_A0.14N_AN_AN_A
25H9131N_AN_A0.14N_AN_AN_A
26H10132N_AN_A0.14N_AN_AN_A
27H11132N_AN_A0.14N_AN_AN_A
28H12132N_AN_A0.14N_AN_AN_A
29H13133N_AN_A0.14N_AN_AN_A
30H14133N_AN_A0.14N_AN_AN_A
31H15133N_AN_A0.14N_AN_AN_A
32H16134N_AN_A0.14N_AN_AN_A
33H17134N_AN_A0.14N_AN_AN_A
34H18134N_AN_A0.14N_AN_AN_A
35H19135N_AN_A0.14N_AN_AN_A
36H20135N_AN_A0.14N_AN_AN_A
37H21135N_AN_A0.14N_AN_AN_A
38H22136N_AN_A0.14N_AN_AN_A
39H23136N_AN_A0.14N_AN_AN_A
40H24136N_AN_A0.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:296.07516539
C13N14 Mass data:304.102004092
C12N15 Mass data:296.07516539
C13N15 Mass data:304.102004092

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:um-bbd
Similar Structure:
Comments: