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Mono- (2-ethylhexyl) phthalate

CAT: 0607-A9914-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0607-A9914-200Size:200 mg
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Description
A PPARγ agonist
CAS Number
4376-20-9
Product Name Alternative
2- (((2-ethylhexyl) oxy) carbonyl) benzoic acid
Purity
0.9945
Solubility
≥50.1 mg/mL in DMSO; ≥51 mg/mL in EtOH; insoluble in H2O
Smiles
CCCCC (CC) COC (c (cccc1) c1C (O) =O) =O
Molecular Formula
C16H22O4
Molecular Weight
287.35
Shipping Conditions
Blue Ice
Storage Conditions
Store at -20°C for 2 years.

Chemical Information

Mono(2-ethylhexyl) phthalate

Mono(2-ethylhexyl) phthalate is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It is functionally related to a 2-ethylhexan-1-ol. It is a conjugate acid of a mono(2-ethylhexyl) phthalate(1-).

CAS Number4376-20-9
PubChem CID20393
IUPAC Name2-(2-ethylhexoxycarbonyl)benzoic acid
Molecular FormulaC16H22O4
Molecular Weight278.34
XLogP4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count20
Formal Charge0
Complexity314
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKey
DJDSLBVSSOQSLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mono(2-ethylhexyl) phthalate
CAS: 4376-20-9
CID: 20393
Formula: C16H22O4
MW: 278.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.34
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass278.15180918
Monoisotopic Mass278.15180918
Topological Polar Surface Area63.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity314
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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