AG00CTQ6

40428-87-3 | Ethanone, 1-[3-(1-methylethyl)phenyl]- (9CI)

AG00CTQ6

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CAS Number	40428-87-3
Catalog Number	AG00CTQ6(AGN-PC-0KP0ZN)
Chemical Name	Ethanone, 1-[3-(1-methylethyl)phenyl]- (9CI)
IUPAC Name	1-(3-propan-2-ylphenyl)ethanone
InChI	InChI=1S/C11H14O/c1-8(2)10-5-4-6-11(7-10)9(3)12/h4-8H,1-3H3
InChI Key	JYTHSLNJXAEHQT-UHFFFAOYSA-N
MDL Number	MFCD00134684
Molecular Formula	C11H14O
Molecular Weight	162.2283
SMILES	CC(C)C1=CC=CC(=C1)C(C)=O
Synonyms	1-(3-Isopropylphenyl)ethanone, 40428-87-3, 1-(3-propan-2-ylphenyl)ethanone, 1-[3-(propan-2-yl)phenyl]ethan-1-one, m-isopropyl acetophenone, 3'-Isopropylacetophenone, AC1MJ4LS, 3'-iso-Propylacetophenone, Ethanone, 1-[3-(1-methylethyl)phenyl]- (9CI), SCHEMBL2737366, JYTHSLNJXAEHQT-UHFFFAOYSA-N, 1-(3-isopropylphenyl)ethan-1-one, 5442AB, ZINC39071337, AKOS013203212, DS-4916, AJ-97939, AK110654, Ethanone,1-[3- phenyl]-, Acetylcumyl tert-butyl peroxide, C11H14O, CID3085492,

Complexity	160
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	162.104g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	162.232g/mol
Monoisotopic Mass	162.104g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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