Eperisone Impurity 1

CAT: 1596-AR-E09995-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E09995-04Size:100 Units

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CAS Number

70639-76-8

Synonyms

1- (4-ethylphenyl) -2-methylprop-2-en-1-one

Molecular Formula

C12H14O

Molecular Weight

174.24

API Name

Eperisone

Chemical Information

1-(4-Ethylphenyl)-2-methylprop-2-en-1-one

CAS Number	70639-76-8
PubChem CID	21662383
IUPAC Name	1-(4-ethylphenyl)-2-methylprop-2-en-1-one
Molecular Formula	C12H14O
Molecular Weight	174.24
XLogP	3.4
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	197

SMILES

CCC1=CC=C(C=C1)C(=O)C(=C)C

InChI

InChI=1S/C12H14O/c1-4-10-5-7-11(8-6-10)12(13)9(2)3/h5-8H,2,4H2,1,3H3

InChIKey

XIJQQKCHWOSTBK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 70639-76-8

CID: 21662383

Formula: C12H14O

MW: 174.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.24
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	174.104465066
Monoisotopic Mass	174.104465066
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	197
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes