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133676-09-2 | (R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate
CAS No: 133676-09-2 Catalog No: AG003A7E MDL No:MFCD21603881
Product Description
Catalog Number:
AG003A7E
Chemical Name:
(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate
CAS Number:
133676-09-2
Molecular Formula:
C28H38O5
Molecular Weight:
454.5983
MDL Number:
MFCD21603881
IUPAC Name:
[4-[(2R)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate
InChI:
InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m1/s1
InChI Key:
PLGPDUBTEHIWRH-JOCHJYFZSA-N
SMILES:
CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O[C@@H](CCCCCC)C
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
454.272g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.607g/mol
Monoisotopic Mass:
454.272g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
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