ethyl 3-oxocyclohexane-1-carboxylate - CAS 33668-25-6

Name: ethyl 3-oxocyclohexane-1-carboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB021814
Product Name:	ethyl 3-oxocyclohexane-1-carboxylate
CAS:	33668-25-6
Synonyms:	3-oxo-1-cyclohexanecarboxylic acid ethyl ester; ethyl 3-oxocyclohexane-1-carboxylate

Technical Data

IUPAC Name:	ethyl 3-oxocyclohexane-1-carboxylate
Description:	ethyl 3-oxocyclohexane-1-carboxylate (CAS# 33668-25-6) is an intermediate used to prepare carbazole-carboxamides with selective JAK2 inhibitory activities.
Molecular Weight:	170.21
Molecular Formula:	C9H14O3
Canonical SMILES:	CCOC(=O)C1CCCC(=O)C1
InChI:	InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
InChI Key:	YLRVJPQVDQQBOX-UHFFFAOYSA-N
Boiling Point:	248.8 °C at 760 mmHg
Purity:	98 %
Density:	1.083 g/cm³
Appearance:	Colorless to pale yellow liquid
MDL:	MFCD00205583
LogP:	1.30880

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.094294304
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.094294304
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6