AG003A7E

133676-09-2 | (R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate

AG003A7E

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CAS Number	133676-09-2
Catalog Number	AG003A7E(AGN-PC-0PK26M)
Chemical Name	(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate
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
MDL Number	MFCD21603881
Molecular Formula	C28H38O5
Molecular Weight	454.5983
SMILES	C(CCCCC)OC1=CC=C(C(=O)OC2=CC=C(C(=O)O[C@H](C)CCCCCC)C=C2)C=C1
Synonyms	133676-09-2, (R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate, (R)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoate, AK-58120, SCHEMBL9754649, KS-00000FPP, MFCD21603881, ZINC33605247, AJ-86217, DS-16059, FT-0770975, O0460, R-811, 4-[4-(Hexyloxy)benzoyloxy]benzoic Acid (R)-2-Octyl Ester, Benzoic acid,4-(hexyloxy)-,4-[[[(1R)-1-methylheptyl]oxy]carbonyl]phenyl ester, (S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate, BENZOICACID,4- -,4-[[[ -1-METHYLHEPTYL]OXY]CARBONYL]PHENYLESTER, Benzoic acid, 4-(hexyloxy)-, 4-[[[(1R)-1-methylheptyl]oxy]carbonyl]phenyl ester, 87321-20-8,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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