AG003AQB

110729-26-5 | Benzenepropanoic acid,3-(1,1-dimethylethyl)-4-hydroxy-,octadecyl ester

AG003AQB

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CAS Number	110729-26-5
Catalog Number	AG003AQB(AGN-PC-0P12ZS)
Chemical Name	Benzenepropanoic acid,3-(1,1-dimethylethyl)-4-hydroxy-,octadecyl ester
IUPAC Name	octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
InChI	InChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-29(32)28(26-27)31(2,3)4/h21,23,26,32H,5-20,22,24-25H2,1-4H3
InChI Key	XFBPLFFEZVVMDA-UHFFFAOYSA-N
MDL Number	MFCD30062864
Molecular Formula	C31H54O3
Molecular Weight	474.7587
SMILES	O=C(OCCCCCCCCCCCCCCCCCC)CCC1=CC=C(O)C(C(C)(C)C)=C1
Synonyms	SCHEMBL3468016, Benzenepropanoic acid,3-(1,1-dimethylethyl)-4-hydroxy-,octadecyl ester, 110729-26-5,

Complexity	482
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	474.407g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	474.77g/mol
Monoisotopic Mass	474.407g/mol
Rotatable Bond Count	22
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	12.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code	\N

Certificate of Analysis

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