AG003DQX

54322-10-0 | 1,5-Pentanedioic acid monobenzyl ester

AG003DQX

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CAS Number	54322-10-0
Catalog Number	AG003DQX(AGN-PC-0NF3SD)
Chemical Name	1,5-Pentanedioic acid monobenzyl ester
IUPAC Name	5-oxo-5-phenylmethoxypentanoic acid
InChI	InChI=1S/C12H14O4/c13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChI Key	WRSDJJXJDSEUSQ-UHFFFAOYSA-N
MDL Number	MFCD00447718
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	O=C(OCC1=CC=CC=C1)CCCC(O)=O
Synonyms	1,5-Pentanedioic Acid Monobenzyl Ester, 54322-10-0, 5-(benzyloxy)-5-oxopentanoic acid, 4-[Benzyloxycarbonyl]butanoic acid, benzyl hydrogen glutarate, Glutaric acid 1-benzyl ester, SCHEMBL2587051, CTK8E1623, KS-00000CUN, DTXSID30453489, WRSDJJXJDSEUSQ-UHFFFAOYSA-N, 1,5-PentanedioicAcidMonobenzylEster, 5-oxo-5-phenylmethoxypentanoic acid, 5024AJ, MFCD00447718, ZINC14649256, AKOS024438761, FCH2855439, TRA0030767, AK187590, AS-31833, SY022562, TC-306620, MFCD00447718 (95%), Z-4719, C12H14O4, 5-oxo-5-phenylmethoxy-pentanoic Acid, CID11053234, 1197193-20-6, 109-04-6,

Complexity	231
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.089g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number