3-Ethoxy-2-cyclohexenone - CAS 5323-87-5

Catalog:	BB028094
Product Name:	3-Ethoxy-2-cyclohexenone
CAS:	5323-87-5
Synonyms:	3-ethoxycyclohex-2-en-1-one

Technical Data

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Computed Properties

IUPAC Name:	3-ethoxycyclohex-2-en-1-one
Description:	3-Ethoxy-2-cyclohexenone (CAS# 5323-87-5) is a useful research chemical.
Molecular Weight:	140.18
Molecular Formula:	C8H12O2
Canonical SMILES:	CCOC1=CC(=O)CCC1
InChI:	InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
InChI Key:	JWCFJPLIRVYENQ-UHFFFAOYSA-N
Boiling Point:	76-78 °C (1 torr)
Density:	1.04 g/cm³
MDL:	MFCD00001580
LogP:	1.65980

Publication Number	Title	Priority Date
WO-2021093758-A1	Pyrimido derivative and application thereof in medicine	20191115
US-2020347066-A1	Tricyclic amine compounds as cdk2 inhibitors	20190501
US-2020347067-A1	Tricyclic amine compounds as cdk2 inhibitors	20190501
WO-2020223469-A1	N-(1-(methylsulfonyl)piperidin-4-yl)-4,5-di hydro-1h-imidazo[4,5-h]quinazolin-8-amine derivatives and related compounds as cyclin-dependent kinase 2 (cdk2) inhibitors for treating cancer	20190501
WO-2020223558-A1	Tricyclic amine compounds as cdk2 inhibitors	20190501

PMID	Publication Date	Title	Journal
22169867	20111106	Scalable enantioselective total synthesis of taxanes	Nature chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.083729621
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.083729621
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1