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138433-00-8 | Benzenemethanol, 3,4,5-tris(dodecyloxy)-
CAS No: 138433-00-8 Catalog No: AG001952 MDL No:
Product Description
Catalog Number:
AG001952
Chemical Name:
Benzenemethanol, 3,4,5-tris(dodecyloxy)-
CAS Number:
138433-00-8
Molecular Formula:
C43H80O4
Molecular Weight:
661.0929
IUPAC Name:
(3,4,5-tridodecoxyphenyl)methanol
InChI:
InChI=1S/C43H80O4/c1-4-7-10-13-16-19-22-25-28-31-34-45-41-37-40(39-44)38-42(46-35-32-29-26-23-20-17-14-11-8-5-2)43(41)47-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,44H,4-36,39H2,1-3H3
InChI Key:
HRMRQTGUSWAVCV-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)cc(cc1OCCCCCCCCCCCC)CO
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
660.606g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
661.109g/mol
Monoisotopic Mass:
660.606g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
17.7
Literature
| Title | Journal |
|---|---|
| A columnar liquid crystal based on triphenylphosphine oxide--its structural changes upon interaction with alkaline metal cations. | Chemical communications (Cambridge, England) 20060328 |
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