84-80-0
Product Name:
Vitamin K1
Formula:
C31H46O2
Synonyms:
Phytomenadione;Phylloquinone;3-Phytylmenadione;2-Methyl-3-phytyl-1,4-naphthoquinone;Vitamin K? (phytomenadione)
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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 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H225:Flammable liquids H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P337+P313:IF eye irritation persists: Get medical advice/attention. P403+P235:Store in a well-ventilated place. Keep cool. |
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.