AG00IKEC

63317-89-5 | 1,4-Benzenedicarboxylic acid, mono(4-hydroxybutyl) ester

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CAS Number	63317-89-5
Catalog Number	AG00IKEC(AGN-PC-03JU8Q)
Chemical Name	1,4-Benzenedicarboxylic acid, mono(4-hydroxybutyl) ester
IUPAC Name	4-(4-hydroxybutoxycarbonyl)benzoate
InChI	InChI=1S/C12H14O5/c13-7-1-2-8-17-12(16)10-5-3-9(4-6-10)11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)/p-1
InChI Key	QOBMQTZOKFYGNH-UHFFFAOYSA-M
MDL Number	MFCD20259705
Molecular Formula	C12H14O5
Molecular Weight	238.2366
SMILES	O=C(C1=CC=C(C(O)=O)C=C1)OCCCCO
Synonyms	63317-89-5, 1,4-Benzenedicarboxylic acid, mono(4-hydroxybutyl) ester, 4-[(4-HYDROXYBUTOXY)CARBONYL]BENZOATE, CTK2A9492, DTXSID00622185, KS-000001JR, AKOS028109978, 1,4-Benzenedicarboxylicacid,1-(4-hydroxybutyl)ester,

Complexity	250
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	237.076g/mol
Formal Charge	-1
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	237.231g/mol
Monoisotopic Mass	237.076g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	86.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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