Ethyl 3-Hydroxy-3-phenylpropanoate - CAS 5764-85-2

Catalog:	BB029779
Product Name:	Ethyl 3-Hydroxy-3-phenylpropanoate
CAS:	5764-85-2
Synonyms:	3-hydroxy-3-phenylpropanoic acid ethyl ester; ethyl 3-hydroxy-3-phenylpropanoate

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Computed Properties

IUPAC Name:	ethyl 3-hydroxy-3-phenylpropanoate
Description:	Ethyl 3-Hydroxy-3-phenylpropanoate (CAS# 5764-85-2) is a useful research chemical.
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	CCOC(=O)CC(C1=CC=CC=C1)O
InChI:	InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3
InChI Key:	DVIBDQWVFHDBOP-UHFFFAOYSA-N
Boiling Point:	315.3 °C at 760 mmHg
Flash Point:	132.6°C
Purity:	98%
Density:	1.119 g/cm³
Appearance:	Liquid
MDL:	MFCD00086891
LogP:	1.67320
Refractive Index:	1.523

Publication Number	Title	Priority Date
WO-2021031246-A1	METHOD FOR PREPARING CHIRAL Î²-HYDROXYLCARBOXYLATE COMPOUND	20190822
US-2021015957-A1	Method of atomizing a fluid composition	20190717
US-2021015958-A1	Method of atomizing a fluid composition	20190717
US-2021016307-A1	Freshening compositions and methods of atomizing freshening compositions with a thermally-actuated microfluidic cartridge	20190717
WO-2021011958-A1	Freshening compositions and methods of atomizing freshening compositions with a thermally-actuated microfluidic cartridge	20190717

PMID	Publication Date	Title	Journal
18679677	20081001	Application of comparative proteome analysis to reveal influence of cultivation conditions on asymmetric bioreduction of beta-keto ester by Saccharomyces cerevisiae	Applied microbiology and biotechnology
16896604	20061201	Arthrobacter sp. lipase immobilization for improvement in stability and enantioselectivity	Applied microbiology and biotechnology
16006072	20050801	Molecular cloning of enantioselective ester hydrolase from Bacillus pumilus DBRL-191	FEMS microbiology letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3