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Monocyclohexyl Phthalate

CAT: 0024-sc-394283Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-394283Size:100 mg
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CAS Number
7517-36-4

Chemical Information

Monocyclohexyl phthalate

Monocyclohexyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It is functionally related to a cyclohexanol.

CAS Number7517-36-4
PubChem CID165618
IUPAC Name2-cyclohexyloxycarbonylbenzoic acid
Molecular FormulaC14H16O4
Molecular Weight248.27
XLogP2.9
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity307
SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
InChIKey
PMDKYLLIOLFQPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monocyclohexyl phthalate
CAS: 7517-36-4
CID: 165618
Formula: C14H16O4
MW: 248.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.27
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass248.10485899
Monoisotopic Mass248.10485899
Topological Polar Surface Area63.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity307
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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