Ethyl 3-Oxo-4-phenylbutyrate - CAS 718-08-1

Catalog:	BB034481
Product Name:	Ethyl 3-Oxo-4-phenylbutyrate
CAS:	718-08-1
Synonyms:	3-oxo-4-phenylbutanoic acid ethyl ester; ethyl 3-oxo-4-phenylbutanoate

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Computed Properties

IUPAC Name:	ethyl 3-oxo-4-phenylbutanoate
Description:	Ethyl 3-Oxo-4-phenylbutyrate (CAS# 718-08-1) is a useful research chemical.
Molecular Weight:	206.24
Molecular Formula:	C12H14O3
Canonical SMILES:	CCOC(=O)CC(=O)CC1=CC=CC=C1
InChI:	InChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChI Key:	BOZNWXQZCYZCSH-UHFFFAOYSA-N
Boiling Point:	290 °C
Density:	1.091 g/cm³
MDL:	MFCD03844818
LogP:	1.75140

Publication Number	Title	Priority Date
CN-113004228-A	Synthesis process of D-calcium pantothenate intermediate D-pantolactone	20210312
CN-112225721-A	Acid-responsive near-infrared lysosome organic small-molecule fluorescent probe and preparation method and application thereof	20201021
CN-112225721-B	Acid-responsive near-infrared lysosome organic small-molecule fluorescent probe and preparation method and application thereof	20201021
CN-112409590-A	Organic nano assembly for biological imaging of second window in near infrared region and preparation method and application thereof	20201021
WO-2021031246-A1	METHOD FOR PREPARING CHIRAL Î²-HYDROXYLCARBOXYLATE COMPOUND	20190822

PMID	Publication Date	Title	Journal
21581866	20090108	trans-5,6-Diphenyl-perhydro-pyran-2,4-dione	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

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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:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.094294304
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.094294304
Rotatable Bond Count:	6
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9