2-Oxocyclohexanepropanoic Acid Ethyl Ester - CAS 4095-02-7

Catalog:	BB058490
Product Name:	2-Oxocyclohexanepropanoic Acid Ethyl Ester
CAS:	4095-02-7
Synonyms:	Ethyl 3-(2-Oxocyclohexyl)propanoate;Ethyl 3-(2-Oxocyclohexyl)propionate; 2-(2-Ethoxycarbonylethyl)cyclohexanone; 2-Oxocyclohexanepropionic Acid Ethyl Ester; NSC 251078

Technical Data

IUPAC Name:	ethyl 3-(2-oxocyclohexyl)propanoate
Description:	2-Oxocyclohexanepropanoic Acid Ethyl Ester is an intermediate in the synthesis of Hexahydrocoumarin (H293905), a derivative of Coumarin (C755380) that is used as a fragrance ingredient.
Molecular Weight:	198.26
Molecular Formula:	C11H18O3
Canonical SMILES:	CCOC(=O)CCC1CCCCC1=O
InChI:	InChI=1S/C11H18O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h9H,2-8H2,1H3
InChI Key:	MTKILJJDTJQCBS-UHFFFAOYSA-N
Solubility:	DCM, Ethyl Acetate, Methanol
Appearance:	Yellow Oil
References:	Letizia, C. S., et al. Food and Chemical Toxicology, 38, S115 (2000).

Complexity:	211
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.125594432
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.125594432
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5