AG004593

885279-96-9 | 2-(3-Methoxy-benzyl)-3-oxo-hexanoic acid ethyl ester

AG004593

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CAS Number	885279-96-9
Catalog Number	AG004593(AGN-PC-09RR37)
Chemical Name	2-(3-Methoxy-benzyl)-3-oxo-hexanoic acid ethyl ester
IUPAC Name	ethyl 2-[(3-methoxyphenyl)methyl]-3-oxohexanoate
InChI	InChI=1S/C16H22O4/c1-4-7-15(17)14(16(18)20-5-2)11-12-8-6-9-13(10-12)19-3/h6,8-10,14H,4-5,7,11H2,1-3H3
InChI Key	SRCCKFZPOLVTMF-UHFFFAOYSA-N
MDL Number	MFCD06658445
Molecular Formula	C16H22O4
Molecular Weight	278.3435
SMILES	CCCC(=O)C(C(=O)OCC)Cc1cccc(c1)OC
Synonyms	885279-96-9, ETHYL 2-(3-METHOXYBENZYL)-3-OXOHEXANOATE, 2-(3-METHOXY-BENZYL)-3-OXO-HEXANOIC ACID ETHYL ESTER, CTK5G0664, DTXSID20695891, 4788AH, AB1435, MFCD06658445, AKOS024260651, AX8024798, A-7419, ethyl 2-[(3-methoxyphenyl)methyl]-3-oxohexanoate, 2-(3-methoxybenzyl)-3-oxo-hexanoic acid ethyl ester, Benzenepropanoic acid,3-methoxy-a-(1-oxobutyl)-, ethyl ester, C16H22O4, 2- -3-OXO-HEXANOICACIDETHYLESTER,

Complexity	314
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	278.152g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	278.348g/mol
Monoisotopic Mass	278.152g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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