AG00EJXM

6136-71-6 | 3'-TERT-BUTYLACETOPHENONE

AG00EJXM

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CAS Number	6136-71-6
Catalog Number	AG00EJXM(AGN-PC-00NDOR)
Chemical Name	3'-TERT-BUTYLACETOPHENONE
IUPAC Name	1-(3-tert-butylphenyl)ethanone
InChI	InChI=1S/C12H16O/c1-9(13)10-6-5-7-11(8-10)12(2,3)4/h5-8H,1-4H3
InChI Key	TVEGMYYTIFLVAP-UHFFFAOYSA-N
MDL Number	MFCD11113485
Molecular Formula	C12H16O
Molecular Weight	176.2548
SMILES	CC(C1=CC=CC(C(C)(C)C)=C1)=O
Synonyms	1-(3-(tert-Butyl)phenyl)ethanone, 6136-71-6, 1-(3-tert-Butylphenyl)ethan-1-one, 3'-tert-Butylacetophenone, 1-(3-TERT-BUTYL-PHENYL)-ETHANONE, 1-(3-(tert-butyl)phenyl)ethan-1-one, SCHEMBL309330, CTK2E1347, DTXSID30545994, TVEGMYYTIFLVAP-UHFFFAOYSA-N, 9196AB, ANW-52890, ZINC34119816, AKOS006307968, KS-00000Q29, AJ-87047, AK-94343, DS-17955, ST2408546, TC-141635, 4CH-016608, Ethanone, 1-[3-(1,1-dimethylethyl)phenyl]-, Z-4860, C12H16O,

Complexity	188
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	176.12g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	176.259g/mol
Monoisotopic Mass	176.12g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H227-H302
Packing Group
Precautionary statements	P280
UN Code

Certificate of Analysis

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