AG003959

58012-34-3 | 4-Oxocyclohexaneacetic acid ethyl ester

AG003959

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CAS Number	58012-34-3
Catalog Number	AG003959(AGN-PC-0NJTHX)
Chemical Name	4-Oxocyclohexaneacetic acid ethyl ester
IUPAC Name	ethyl 2-(4-oxocyclohexyl)acetate
InChI	InChI=1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
InChI Key	XHNJFNLTFMAPQB-UHFFFAOYSA-N
MDL Number	MFCD11045783
Molecular Formula	C10H16O3
Molecular Weight	184.2322
SMILES	C(C)OC(CC1CCC(CC1)=O)=O
Synonyms	Ethyl 2-(4-oxocyclohexyl)acetate, 58012-34-3, ethyl 4-oxocyclohexaneacetate, ethyl (4-oxocyclohexyl)acetate, 4-oxocyclohexaneacetic acid ethyl ester, (4-oxo-cyclohexyl)-acetic acid ethyl ester, Cyclohexaneacetic acid, 4-oxo-, ethyl ester, AK114276, Ethyl 4-oxocyclohexylacetate, ethyl-4-oxocyclohexaneacetate, SCHEMBL2257497, DTXSID90506223, XHNJFNLTFMAPQB-UHFFFAOYSA-N, CS-M3542, KS-00000P8V, ZX-AT013751, 8571AB, BBL102179, MFCD11045783, RW2721, STL555978, ZINC39261792, AKOS006307852, DS-6432, OR40563, WT82062, AJ-99490, SC-95462, SY060919, TZ000768, 4-Oxocyclohexane-1-acetic acid ethyl ester, AX8219153, ST2412901, 4CH-016422, J3.662.841C, MFCD11045783 (95%), CYCLOHEXANEACETICACID, 4-OXO-, ETHYL ESTER, M112047, F2167-8222, Ethyl2-(4-oxocyclohexyl)acetate, C10H16O3, ACN-029002,

Complexity	188
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	184.11g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	184.235g/mol
Monoisotopic Mass	184.11g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

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

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