AG003AAM

4023-79-4 | 1-(p-Tolyl)butane-1,3-dione

AG003AAM

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CAS Number	4023-79-4
Catalog Number	AG003AAM(AGN-PC-0JR6S6)
Chemical Name	1-(p-Tolyl)butane-1,3-dione
IUPAC Name	1-(4-methylphenyl)butane-1,3-dione
InChI	InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
InChI Key	QJRMUROMTUDYAH-UHFFFAOYSA-N
MDL Number	MFCD00068483
Molecular Formula	C11H12O2
Molecular Weight	176.2118
SMILES	C1(=CC=C(C=C1)C(CC(C)=O)=O)C
Synonyms	4023-79-4, 1-(4-methylphenyl)butane-1,3-dione, 1-(p-tolyl)butane-1,3-dione, 1-P-tolylbutane-1,3-dione, 1-(4-Methylphenyl)-1,3-butanedione, 4023-29-4, QJRMUROMTUDYAH-UHFFFAOYSA-N, 4-Methylbenzoylacetone, 1,3-Butanedione, 1-(4-methylphenyl)-, AC1L8TW0, AC1Q1K1R, 1-p-tolyl-butane-1,3-dione, SCHEMBL3035986, CTK4I2698, DTXSID10330789, ALBB-014032, 1-(4-Methylphenyl)butan-1,3-dion, 2650AE, MFCD00068483, AKOS001040831, ZINC100095795, MCULE-3747399879, 1-(4-Methylphenyl)-1,3-butanedione #, FT-0683812, EN300-07056, Z-1657, I14-27676, Z56941082, 1- -1,3-BUTANEDIONE, C11H12O2, CID432651,

Complexity	200
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	176.084g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	176.215g/mol
Monoisotopic Mass	176.084g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	34.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number