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Monopentyl Phthalate

CAT: 0024-sc-460097Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-460097Size:100 mg
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CAS Number
24539-56-8

Chemical Information

Mono-n-pentyl phthalate

Monopentyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as an anti-estrogen, a xenobiotic metabolite and a rat metabolite. It is functionally related to a pentan-1-ol.

CAS Number24539-56-8
PubChem CID90531
IUPAC Name2-pentoxycarbonylbenzoic acid
Molecular FormulaC13H16O4
Molecular Weight236.26
XLogP3.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count17
Formal Charge0
Complexity262
SMILES
CCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
InChIKey
FPGPRAKRYDSZAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mono-n-pentyl phthalate
CAS: 24539-56-8
CID: 90531
Formula: C13H16O4
MW: 236.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.26
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass236.10485899
Monoisotopic Mass236.10485899
Topological Polar Surface Area63.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity262
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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