Ecamsule Impurity 2

CAT: 1596-AR-E09255-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E09255-04Size:100 Units

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CAS Number

155603-50-2

Synonyms

4- (((2-ethylhexyl) oxy) carbonyl) benzoic acid

Molecular Formula

C16H22O4

Molecular Weight

278.35

API Name

Ecamsule

Chemical Information

Mono(2-ethylhexyl) terephthalate

Mono-(2-ethylhexyl) terephthalate is a phthalate ester.

CAS Number	155603-50-2
PubChem CID	154683
IUPAC Name	4-(2-ethylhexoxycarbonyl)benzoic acid
Molecular Formula	C16H22O4
Molecular Weight	278.34
XLogP	4.4
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	20
Formal Charge	0
Complexity	306

SMILES

CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C16H22O4/c1-3-5-6-12(4-2)11-20-16(19)14-9-7-13(8-10-14)15(17)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)

InChIKey

HRUJAEJKCNCOGW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 155603-50-2

CID: 154683

Formula: C16H22O4

MW: 278.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	278.34
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	278.15180918
Monoisotopic Mass	278.15180918
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	306
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-E09253-01	Ecamsule Impurity 1
AR-E09251-01	Ecamsule
AR-E09252-01	Ecamsule-d4
AR-E09254-01	Ecamsule USP Related Compound C (Terephthalic Acid)
AR-E09256-01	Ecamsule USP Related Compound C-d4 (Terephthalic Acid-d4)
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AR-D02359-01	Doxofylline Impurity 2 (Theophylline Impurity 2)
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AR-L07281-01	Limonene Impurity 2