CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Yellow viscous liquid; [Merck Index] Dark yellow or green viscous liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Color/Form | Yellow viscous oil |
| Odor | Odorless |
| Boiling Point | 142.5 °C at 1.00E-03 mm Hg |
| Melting Point | -20 °C |
| Solubility | Insoluble in water |
| Density | 0.964 @ 25 °C/25 °C |
| Stability/Shelf Life | STABLE TO AIR & MOISTURE, BUT DECOMP IN SUNLIGHT |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| pH | SOLN OF 1 PART VIT K1 & 20 PARTS ALC IS NEUTRAL TO LITMUS |
| Refractive Index | Index of refraction: 1.5263 @ 20 °C/D; specific optical rotation (dioxane): -0.28 @ 589 nm |
| Collision Cross Section | 216.1 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 3287 |
| Other Experimental Properties | Stable to air and moisture, but decomposes in sunlight. Unaffected by dilute acids, but is destroyed by solutions of alkali hydroxides and by reducing agents. |
| Chemical Classes | Biological Agents -> Vitamins and Derivatives |
COMPUTED DESCRIPTORS
| Molecular Weight | 450.7 g/mol |
|---|---|
| XLogP3 | 10.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 14 |
| Exact Mass | 450.349780706 g/mol |
| Monoisotopic Mass | 450.349780706 g/mol |
| Topological Polar Surface Area | 34.1 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 696 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Phylloquinone is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a cofactor, a plant metabolite and a human metabolite. It is a vitamin K and a member of phylloquinones.