1,4-Diisopropylbenzene

CAS Number: 100-18-5
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CC(C)c1ccc(C(C)C)cc1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H18
Molecular Weight
162.275
Drug-likeness
-2.5088
CAS
100-18-5
InChI key
SPPWGCYEYAMHDT-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(C(C)C)cc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-18-5
Molecule Name 1,4-Diisopropylbenzene
Molecular Formula C12H18
SMILES CC(C)c1ccc(C(C)C)cc1
InChI InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3
InChI Key SPPWGCYEYAMHDT-UHFFFAOYSA-N
CanonicalSyTyLFy dbfc62295c7e0f89
TotalMolweight 162.275
Molecular Weight 162.275
MonoisotopicMass 162.14085
CLogP 4.0336
CLogS -3.358
TotalSurfaceArea 147.3
Drug-likeness -2.5088
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.66667
Molecula Flexibility 0.50519
Molecular Complexity 0.50742
Fragments 1
Non HAtoms 12
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 6
Symmetricatoms 8

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