7776-28-5

Basic information

• Product Name: PHYTIN
• Synonyms: hexacalciumphytate;hexakis(dihydrogenphosphate)calciumsalt(1:6),myo-inosito;myo-inositol,hexakis(dihydrogenphosphate),calciumsalt(1:6);INOSITOL HEXAPHOSPHATE CALCIUM SALT;INOSITOL HEXAPHOSPHORIC ACID CALCIUM SALT;PHYTIC ACID CALCIUM SALT;PHYTIN;PHYTINE
• CAS NO: 7776-28-5
• Molecular Formula: C₆H₆O₂₄P₆*6Ca
• Molecular Weight: 888.41
• EINECS: 222-798-1
• Mol File: 7776-28-5.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 1190.7ºC at 760 mmHg
• Flash Point: 673.9ºC
• Appearance: white powder
• Vapor Pressure: 0mmHg at 25°C
• CAS DataBase Reference: PHYTIN(CAS DataBase Reference)
• NIST Chemistry Reference: PHYTIN(7776-28-5)
• EPA Substance Registry System: PHYTIN(7776-28-5)

Safety Data

• Hazardous Substances Data: 7776-28-5(Hazardous Substances Data)

Usage

Chemical Properties

C12H30Ca5MgO54P12

Agricultural Uses

Phytin is a major organic phosphorus compound in seeds and is the source of phosphorus for new seedlings, till they start absorbing it from the soil. The phosphorus reserve in seeds is the calcium/magnesium salts of inositol hexaphosphoric acid (phytic acid). It is used as a fertilizer since it can advantageously be absorbed by plants, and is found in the soil as a product of the degradation of organic matter. Inositol phosphate is thought to be of microbial origin and can exist in several stereoisomeric forms; phosphate esters of myo-, scyllo-, neo- and chrio-inositol have been characterized in soil. Myo-inositol hexaphosphoric acid (phytic acid), is usually a major pool of organic phosphorus, which is fairly stable in an alkaline medium but which gradually hydrolyzes (optimum pH 4.0) to a range of intermediate inositol phosphates, and finally, to inositol in acidic media. Enzyme phylase also hydrolyzes myo-inositol phosphates. Myo-inositol phosphates account for between less than 1 and 62% of the total soil phosphorus.

InChI:InChI=1/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12

Upstream product

• 17211-15-3 sodium inositol hexaphosphate 

Relevant articles and documents

Conformational States of myo-Inositol Hexakis(phosphate) in Aqueous Solution. A 13C NMR, 31P NMR, and Raman Spectroscopic Investigation

The longstanding question of the solution conformation of myo-inositol hexakis(phosphate) (IHP) has been resolved through combined use of NMR and Raman spectroscopic methods.IHP exists in aqueous solution in either of two conformations, depending on pH: the low-pH form possesses one axial and five equatorial phosphates (1-ax/5-eq), whereas the high-pH form has the inverted 5-ax/1-eq structure.Equal amounts of the two conformers coexist at pH 9.4 +/- 0.1 for 0.10 M Na12IHP at 27 deg C.The 13C NMR spectra of IHP (recorded over the pH range 0.5-12.5) are relatively insensitive to phosphate deprotonation, but do exhibit a single, major change in appearance centered around pH 9.4; this provides strong support for a conformational change.The 31P NMR spectra as a function of pH reveal, among other things, that the three least acidic phosphate protons have apparent pKa values of 9.2-9.6.The IHP ring inversion is most probably triggered by one or more of these acid-dissociation steps.The Raman spectra are sensitive both to acid dissociation and conformation, and also allow key spectral comparisons between aqueous solutions of IHP and solids of known structure (viz., solid Na12IHP having 5-ax/1-eq phosphates and solid myo-inositol having 1-ax/5-eq hydroxyls).Raman data indicate that alkali metal ions preferentially bind to, and thus stabilize, the aqueous high-pH IHP conformer in the order Li+ ca.Na+ > Cs+.The Raman spectrum of solid Ca6IHP is characteristic of the 1-ax/5-eq conformer, in contrast to the 5-ax/1-eq structure of the dodecasodium salt.