AG00C1KI

2550-27-8 | 3-Methyl-4-phenylbutan-2-one

AG00C1KI

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CAS Number	2550-27-8
Catalog Number	AG00C1KI(AGN-PC-0JLDG0)
Chemical Name	3-Methyl-4-phenylbutan-2-one
EC Number	219-849-5
IUPAC Name	3-methyl-4-phenylbutan-2-one
InChI	InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChI Key	YEHRTTZJTORGJL-UHFFFAOYSA-N
MDL Number	MFCD00489841
Molecular Formula	C11H14O
Molecular Weight	162.2283
SMILES	CC(CC1=CC=CC=C1)C(C)=O
Synonyms	3-Methyl-4-phenylbutan-2-one, 2550-27-8, 3-Methyl-4-phenyl-2-butanone, 2-Butanone, 3-methyl-4-phenyl-, AI3-24790, EINECS 219-849-5, AC1L2TOP, SCHEMBL416368, 2-Butanone,3-methyl-4-phenyl-, CTK4F5941, KS-00000QMK, YEHRTTZJTORGJL-UHFFFAOYSA-, YEHRTTZJTORGJL-UHFFFAOYSA-N, 2082AB, ANW-67221, MFCD00489841, AKOS010223878, AK-89817, DS-16642, ST2405137, TC-155966, 4CH-016982, 550M278, InChI=1/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3, C11H14O, C11-H14-O, CID102847, ACN-052673,

Complexity	145
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	3
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315
Packing Group
Precautionary statements	P280
UN Code

Certificate of Analysis

Lot Number