Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

1000 63 1 | Cheminformatics

Chemical : 1-Tert-butoxybutane

Casrn : 1000-63-1

MolName : 1-Tert-butoxybutane

MolecularFormula : C8H18O

Smiles : CCCCOC(C)(C)C

InChI : InChI=1S/C8H18O/c1-5-6-7-9-8(2,3)4/h5-7H2,1-4H3

InChIK : JJNQHLLBFBGKEL-UHFFFAOYSA-N

CanonicalSyTyLFy : 5cb08a6cdd327780

TotalMolweight : 130.23

Molweight : 130.23

MonoisotopicMass : 130.135765

CLogP : 2.5334

CLogS : -1.932

H Acceptors : 1

TotalSurfaceArea : 124.23

Relative PSA : 0.080496

PolarSurfaceArea : 9.23

Druglikeness : -19.78

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.77778

Molecula Flexibility : 0.66247

Molecular Complexity : 0.40236

Fragments : 1

Non HAtoms : 9

NonCHAtoms : 1

Electronegative Atoms : 1

Rotatable Bond : 4

Sp3Atoms : 9

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-63-1nonenonehighC8H18O130.23-19.78
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100033-28-1lownonehighC6H9N7179.186-2.3035
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-99-2nonenonelowC12H27Al198.328-22.009
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100009-23-2nonenonehighC17H22226.362-9.7346
017257-81-7nonenonenoneC6H10O2114.1430.9106
100012-67-7highhighhighC12H12O5236.222-19.846
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100-55-0nonenonenoneC6H7NO109.128-1.9045
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-53-8nonehighhighC7H8S124.207-6.3177
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-91-4nonenonehighC17H25NO3291.393.3475
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-83-4highnonelowC7H6O2122.123-4.1407
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-79-8nonelownoneC6H12O3132.158-9.8672
100018-96-0highhighnoneC20H39O2I438.428-31.232
100005-68-3nonenonenoneC13H12O4232.234-4.9451