1-Propanol, 2-(octyloxy)-

CAS Number: 100010-99-9
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CCCCCCCCOC(C)CO
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C11H24O2
Molecular Weight
188.31
Drug-likeness
-23.185
CAS
100010-99-9
InChI key
FWFAVISHBVXODB-NSHDSACASA-N
SMILES
CCCCCCCCOC(C)CO
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100010-99-9
Molecule Name 1-Propanol, 2-(octyloxy)-
Molecular Formula C11H24O2
SMILES CCCCCCCCOC(C)CO
InChI InChI=1S/C11H24O2/c1-3-4-5-6-7-8-9-13-11(2)10-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChI Key FWFAVISHBVXODB-NSHDSACASA-N
CanonicalSyTyLFy 5d2be4779d436017
TotalMolweight 188.31
Molecular Weight 188.31
MonoisotopicMass 188.17763
CLogP 3.0437
CLogS -2.396
H Acceptors 2
H Donors 1
TotalSurfaceArea 176.95
Relative PSA 0.13055
PolarSurfaceArea 29.46
Drug-likeness -23.185
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.92308
Molecula Flexibility 0.59207
Molecular Complexity 0.34657
Fragments 1
Non HAtoms 13
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 1
Rotatable Bond 9
Sp3Atoms 13
StereoCon racemate

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