AG003I4P

40912-11-6 | Methyl 4-(3-methoxy-3-oxopropyl)benzoate

AG003I4P

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CAS Number	40912-11-6
Catalog Number	AG003I4P(AGN-PC-0JTHYW)
Chemical Name	Methyl 4-(3-methoxy-3-oxopropyl)benzoate
IUPAC Name	methyl 4-(3-methoxy-3-oxopropyl)benzoate
InChI	InChI=1S/C12H14O4/c1-15-11(13)8-5-9-3-6-10(7-4-9)12(14)16-2/h3-4,6-7H,5,8H2,1-2H3
InChI Key	MLKXCCLYRPKSBM-UHFFFAOYSA-N
MDL Number	MFCD00059305
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	O=C(OC)CCC1=CC=C(C(OC)=O)C=C1
Synonyms	40912-11-6, Methyl 4-(3-methoxy-3-oxopropyl)benzoate, Methyl 3-(4-Methoxycarbonylphenyl)propionate, Benzenepropanoic acid, 4-(methoxycarbonyl)-, methyl ester, MLKXCCLYRPKSBM-UHFFFAOYSA-N, 3-(p-Carboxyphenyl)propionic Acid Dimethyl Ester, 3-(4-Methoxycarbonylphenyl)propionic Acid Methyl Ester, ACMC-209jhl, AC1LC7LL, SCHEMBL2499088, CTK1D4196, DTXSID20344291, ZINC2522775, ANW-29527, MFCD00059305, AKOS027252967, Methyl3-(4-Methoxycarbonylphenyl)propionate, TC-118272, Methyl 4-(3-methoxy-3-oxopropyl)benzoate #, KS-00001296, 3-(4-Carboxyphenyl)propionic Acid Dimethyl Ester, 4-(Methoxycarbonyl)hydrocinnamic acid methyl ester, 4-(2-Methoxycarbonylethyl)benzoic acid, methyl ester, I14-94286, c1029, CID595759,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.089g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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