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 |
---|---|---|---|---|---|---|
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |