1-(Benzyloxy)octan-2-ol

CAS Number: 100011-00-5
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CCCCCCC(COCc1ccccc1)O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C15H24O2
Molecular Weight
236.354
Drug-likeness
-18.044
CAS
100011-00-5
InChI key
OUMYUFFEOLOBDT-HNNXBMFYSA-N
SMILES
CCCCCCC(COCc1ccccc1)O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100011-00-5
Molecule Name 1-(Benzyloxy)octan-2-ol
Molecular Formula C15H24O2
SMILES CCCCCCC(COCc1ccccc1)O
InChI InChI=1S/C15H24O2/c1-2-3-4-8-11-15(16)13-17-12-14-9-6-5-7-10-14/h5-7,9-10,15-16H,2-4,8,11-13H2,1H3/t15-/m0/s1
InChI Key OUMYUFFEOLOBDT-HNNXBMFYSA-N
CanonicalSyTyLFy c719c412ca9585e
TotalMolweight 236.354
Molecular Weight 236.354
MonoisotopicMass 236.17763
CLogP 3.6011
CLogS -3.149
H Acceptors 2
H Donors 1
TotalSurfaceArea 210.69
Relative PSA 0.10964
PolarSurfaceArea 29.46
Drug-likeness -18.044
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.82353
Molecula Flexibility 0.62739
Molecular Complexity 0.45401
Fragments 1
Non HAtoms 17
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 1
Rotatable Bond 9
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 11
Symmetricatoms 2
StereoCon racemate

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