4426-87-3

Basic information

• Product Name: HEXADECYL ISOTHIOCYANATE
• Synonyms: N-HEXADECYLISOTHIOCYANATE;HEXADECYL ISOTHIOCYANATE;1-Isothiocyanatohexadecane;Hexadecyl isothiocyate
• CAS NO: 4426-87-3
• Molecular Formula: C₁₇H₃₃NS
• Molecular Weight: 283.52
• Mol File: 4426-87-3.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 180 °C
• Flash Point: 174.5 °C
• Appearance: /
• Density: 0,88 g/cm3
• Vapor Pressure: 9.28E-05mmHg at 25°C
• Refractive Index: 1.483
• CAS DataBase Reference: HEXADECYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: HEXADECYL ISOTHIOCYANATE(4426-87-3)
• EPA Substance Registry System: HEXADECYL ISOTHIOCYANATE(4426-87-3)

Safety Data

• HazardClass: IRRITANT-HARMFUL
• Hazardous Substances Data: 4426-87-3(Hazardous Substances Data)

Usage

General Description

HEXADECYL ISOTHIOCYANATE is a chemical compound with the molecular formula C18H35NCS. It is a synthetic organic compound commonly used in the production of pesticides and herbicides. HEXADECYL ISOTHIOCYANATE is also utilized in biochemical research as a reagent for labeling and modifying biomolecules. It is known for its strong and pungent odor, and can cause irritation to the skin, eyes, and respiratory system if not handled properly. Additionally, it is important to note that HEXADECYL ISOTHIOCYANATE is classified as a hazardous substance and must be handled and disposed of according to proper safety protocols.

InChI:InChI=1/C17H33NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3

Upstream product

• 143-27-1 hexadecylamine 
• 75-15-0 carbon disulfide 
• 333-20-0 potassium thioacyanate 
• 112-82-3 hexadecanyl bromide 
• 61020-43-7 N-hexadecyl-phthalimide 

Relevant articles and documents

NOVEL LIPIDS AND NOVEL PHOSPHOLIPIDS STRUCTURES

The invention relates to a lipids comprising or consisting of 1,3-diamidolipids or/and 1,2-diamidolipids or/and 2,3-diamidolipids or/and 1,3-diurealipids or/and 1,2-diurealipids or/and 2,3-diurealipids or/and 1,3 -dithiourealipids or/and 1,2-dithiourealipids or/and 2,3-dithiourealipids or/and 1,3-diacylurealipids or/and 1,2-diacylurealipids or/and 2,3-diacylurealipids or/and 1 -amidolipids or/and 1-urealipids or/and 1-thiourealipids or/and 1-acylurealipids or/and cyclic-amidolipids or/and cyclic urealipids or/and cyclic thiourealipids or/and cyclic acylurealipids, and their medical and non-medical use.

Synthesis and properties of new thiourea-functionalized poly(propylene imine) dendrimers and their role as hosts for urea functionalized guests

Five generations of poly(propylene imine) dendrimers have been modified by palmityl and adamantyl endgroups via a thiourea linkage. The synthesis of the thiourea dendrimers DAB-dendr-(NHCSNHAd)n and DAB-dendr-(NHCSNHC16H33)n (n = 4, 8, 16, 32, 64) proceeds smoothly via the amino-terminated DAB dendrimer and the adamantyl and palmityl isothiocyanates, respectively. The properties of the thiourea dendrimers have been studied by IR and 1H NMR, including relaxation (T1, T2) measurements. The thiourea dendrimers are used as multivalent hosts for a number of guest molecules containing a terminal urea-glycine unit in organic solvents. The host-guest interactions have been investigated using 1D- and NOESY-NMR. These investigations show that the guest molecules bind to the dendritic host via thiourea (host)-urea (guest) hydrogen bonding, and ionic bonding between the terminal guest carboxylate moiety and the outer shell tertiary amines of the dendrimer. The ability to bind guest molecules of the adamantyl- and palmitylthiourea dendrimers has been compared with their respective urea containing dendrimer analogues, by NMR-titration, and competition experiments. Upon complexation, the thiourea dendrimer hosts show a larger downfield NH shift than the corresponding urea dendrimer hosts, indicative of stronger hydrogen bonding in the complexed state. Furthermore, microcalorimetry has been used to determine binding constants for formation of the host-guest complexes; the binding constants are typically in the order of 104 M-1. Both NMR and microcalorimetric studies show that the thiourea dendrimers bind the urea containing guests with somewhat higher affinity than the corresponding urea dendrimers.