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Hexyl 4-hydroxybenzoate

CAT: 0013-GTR19264737-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264737-02Size:10 mg
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Description
Hexyl 4-hydroxybenzoate (Hexylparaben) is an agonist of the retinoic acid-related orphan receptor RORγ (t) with an EC50 of 144 nM. It is applicable in the study of autoimmune diseases.
CAS Number
1083-27-8
Field of Research
Metabolism Research
Smiles
O=C (OCCCCCC) C1=CC=C (O) C=C1
Molecular Formula
C13H18O3
Molecular Weight
222.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hexylparaben
CAS Number1083-27-8
PubChem CID14127
IUPAC Namehexyl 4-hydroxybenzoate
Molecular FormulaC13H18O3
Molecular Weight222.28
XLogP4.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count16
Formal Charge0
Complexity195
SMILES
CCCCCCOC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
InChIKey
ULULAZKOCFNOIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexylparaben
CAS: 1083-27-8
CID: 14127
Formula: C13H18O3
MW: 222.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.28
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass222.125594432
Monoisotopic Mass222.125594432
Topological Polar Surface Area46.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity195
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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