Methyl 3-Oxo-4-phenylbutanoate - CAS 37779-49-0

Catalog:	BB023417
Product Name:	Methyl 3-Oxo-4-phenylbutanoate
CAS:	37779-49-0
Synonyms:	3-oxo-4-phenylbutanoic acid methyl ester; methyl 3-oxo-4-phenylbutanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-oxo-4-phenylbutanoate
Description:	Methyl 3-Oxo-4-phenylbutanoate (CAS# 37779-49-0) is a useful research chemical.
Molecular Weight:	192.21
Molecular Formula:	C11H12O3
Canonical SMILES:	COC(=O)CC(=O)CC1=CC=CC=C1
InChI:	InChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI Key:	DTMSEOVTDVSPDO-UHFFFAOYSA-N
Boiling Point:	99 °C / 0.8 mmHg
Density:	1.115 g/cm³
MDL:	MFCD03424746
LogP:	1.36130

Publication Number	Title	Priority Date
WO-2021020429-A1	Urea compound for antagonizing lpa1 receptor	20190730
EP-3578540-A1	Dialkylzinc- and dialkylzinc partial hydrolysate-containing solutions, and method for producing zinc oxide thin film using said solutions	20170202
JP-2018123095-A	Dialkyl zinc and dialkyl zinc partial hydrolyzate-containing solution, and method for producing zinc oxide thin film using these solutions	20170202
US-2021009813-A1	Dialkylzinc- and dialkylzinc partial hydrolysate-containing solution, and method for producing zinc oxide thin film using solution	20170202
EP-3565543-A1	Mu opioid receptor modulators	20170106

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.078644241
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.078644241
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6