Methyl 4-Propionylbenzoate - CAS 17745-40-3

Catalog:	BB076074
Product Name:	Methyl 4-Propionylbenzoate
CAS:	17745-40-3
Synonyms:	Methyl p-propionylbenzoate; 4-Propanoylbenzoic Acid Methyl Ester; Ethyl p-(methoxycarbonyl)phenyl Ketone; p-(Methoxycarbonyl)phenyl Ethyl Ketone; 4-Propanoylbenzoic Acid Methyl Ester; 4-(1-Oxopropyl)benozic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 4-propanoylbenzoate
Description:	Methyl 4-Propionylbenzoate is an intermediate in the synthesis of cysteine protease inhibitors.
Molecular Weight:	192.21
Molecular Formula:	C11H12O3
Canonical SMILES:	CCC(=O)C1=CC=C(C=C1)C(=O)OC
InChI:	InChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3
InChI Key:	HJFQWZCJVDZOOO-UHFFFAOYSA-N
Solubility:	DCM, Diethyl Ether
Appearance:	White Solid
References:	PCT Int. Appl. (2008), WO 2008114054 A1 20080925..

Complexity:	215
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:	4
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4