AG00IC6H

71616-83-6 | Methyl 4-butyrylbenzoate

AG00IC6H

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CAS Number	71616-83-6
Catalog Number	AG00IC6H(AGN-PC-03ZPYZ)
Chemical Name	Methyl 4-butyrylbenzoate
IUPAC Name	methyl 4-butanoylbenzoate
InChI	InChI=1S/C12H14O3/c1-3-4-11(13)9-5-7-10(8-6-9)12(14)15-2/h5-8H,3-4H2,1-2H3
InChI Key	KTZOAXDUBMENLM-UHFFFAOYSA-N
MDL Number	MFCD22200103
Molecular Formula	C12H14O3
Molecular Weight	206.2378
SMILES	CCCC(=O)C1=CC=C(C=C1)C(=O)OC
Synonyms	methyl 4-butyrylbenzoate, 71616-83-6, SCHEMBL941119, KTZOAXDUBMENLM-UHFFFAOYSA-N, 4-Butyryl-benzoic acid methyl ester, ZINC59756028, AKOS016053081, AK341055, SC-43713, FT-0761181, Benzoic acid, 4-(1-oxobutyl)-, methyl ester, A1-08315,

Complexity	227
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	206.094g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	206.241g/mol
Monoisotopic Mass	206.094g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

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