AG00224B

180573-21-1 | Ethyl 2-oxooctahydropentalene-3a-carboxylate

AG00224B

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CAS Number	180573-21-1
Catalog Number	AG00224B(AGN-PC-0NDT1W)
Chemical Name	Ethyl 2-oxooctahydropentalene-3a-carboxylate
IUPAC Name	ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
InChI	InChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3
InChI Key	HMRSZXZQFBSDSO-UHFFFAOYSA-N
MDL Number	MFCD18643325
Molecular Formula	C11H16O3
Molecular Weight	196.2429
SMILES	CCOC(C12CC(=O)CC1CCC2)=O
Synonyms	Ethyl 2-oxooctahydropentalene-3a-carboxylate, 180573-21-1, hexahydro-2-oxo-3a(1H)-Pentalenecarboxylic acid ethyl ester, SCHEMBL1869318, CTK8C3938, DTXSID50450435, HMRSZXZQFBSDSO-UHFFFAOYSA-N, 9468AA, ANW-70836, FCH899957, AKOS006317802, AK104951, DA-18247, AX8239159, TC-159581, FT-0709148, ST24046886, ethyl 2-oxohexahydropentalene-3a(1H)-carboxylate, 2-Oxooctahydropentalene-3a-carboxylic acid ethyl ester, 3a(1H)-Pentalenecarboxylic acid, hexahydro-2-oxo-, ethyl ester, C11H16O3, CID10976404, Ethyl2-oxooctahydropentalene-3a-carboxylate, Ethyl 5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate,

Complexity	272
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	196.11g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	196.246g/mol
Monoisotopic Mass	196.11g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0
XLogP3	1.2

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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