AG000A1C

1139-13-5 | 1,1-Cyclohexanedicarboxylic acid, 1,1-diethyl ester

AG000A1C

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CAS Number	1139-13-5
Catalog Number	AG000A1C(AGN-PC-0JOL2B)
Chemical Name	1,1-Cyclohexanedicarboxylic acid, 1,1-diethyl ester
IUPAC Name	diethyl cyclohexane-1,1-dicarboxylate
InChI	InChI=1S/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3
InChI Key	MLHUKQNAQSRVKI-UHFFFAOYSA-N
MDL Number	MFCD02093457
Molecular Formula	C12H20O4
Molecular Weight	228.2848
NSC Number	67359
SMILES	O=C(C1(C(OCC)=O)CCCCC1)OCC
Synonyms	1139-13-5, Diethyl 1,1-cyclohexanedicarboxylate, diethyl cyclohexane-1,1-dicarboxylate, 1,1-Cyclohexanedicarboxylic Acid Diethyl Ester, cyclohexane-1,1-dicarboxylic acid diethyl ester, 1,1-diethyl cyclohexane-1,1-dicarboxylate, MLHUKQNAQSRVKI-UHFFFAOYSA-N, MFCD02093457, 1,1-Cyclohexanedicarboxylic acid, diethyl ester, ACMC-1C6IC, AC1L6O3W, SCHEMBL254353, CTK4A8515, KS-00000LVX, DTXSID70290214, 1,1-Bis(ethoxycarbonyl)cyclohexane, AC1Q6498, NSC67359, ZINC1694413, 9155AC, ANW-16667, BBL103302, NSC-67359, STL557112, AKOS005258680, Diethyl 1,1-cyclohexanedicarboxylate #, AK305516, DS-12128, TR-031035, C1640, FT-0682705, C-5994, Diethyl 1,1-cyclohexanedicarboxylate, AldrichCPR, 1,1-Cyclohexanedicarboxylicacid, 1,1-diethyl ester, 1,1-CYCLOHEXANE DICARBOXYLIC ACID DIETHYLESTER, 1,1-Cyclohexanedicarboxylic acid, 1,1-diethyl ester, I14-21050, C12H20O4, AR-1I4307, CID249270, ACN-037090, 1,1-Cyclohexanedicarboxylicacid,diethylester, 13010-46-3,

Complexity	234
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	228.136g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	228.288g/mol
Monoisotopic Mass	228.136g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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