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Hexyl nicotinate

CAT: 0804-HY-121660-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-121660-01Size:100 mg
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Description
Hexyl nicotinate, a nicotinic acid ester with vasodilatory effect. Hexyl nicotinate improves blood circulation, usually serves as an active ingredient in topical preparations, such as creams and lotions[1].
CAS Number
23597-82-2
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Others
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hexyl-nicotinate.html
Concentration
10mM
Purity
98.96
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OCCCCCC)C1=CC=CN=C1
Molecular Formula
C12H17NO2
Molecular Weight
207.27
Precautions
H315, H319
References & Citations
[1]Dowd PM, et al. Hexyl-nicotinate-induced vasodilation in normal human skin. Dermatologica. 1987;174 (5) :239-43.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hexyl nicotinate
CAS Number23597-82-2
PubChem CID90202
IUPAC Namehexyl pyridine-3-carboxylate
Molecular FormulaC12H17NO2
Molecular Weight207.27
XLogP3.6
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count15
Formal Charge0
Complexity182
SMILES
CCCCCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
InChIKey
RVYGVBZGSFLJKH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexyl nicotinate
CAS: 23597-82-2
CID: 90202
Formula: C12H17NO2
MW: 207.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.27
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass207.125928785
Monoisotopic Mass207.125928785
Topological Polar Surface Area39.2 Ų
Heavy Atom Count15
Formal Charge0
Complexity182
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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