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83-86-3

Basic Information
CAS No.: 83-86-3
Name: Phytic acid
Molecular Structure:
Molecular Structure of 83-86-3 (Phytic acid)
Formula: C6H18O24P6
Molecular Weight: 660.06
Synonyms: Saure des phytins [German];D-myo-Inositol-1,2,3,4,5,6-hexaphosphate;Inositol 1,2,3,4,5,6-hexakisphosphate;meso-Inositol hexaphosphate;Phytate;Fytic acid;myo-Inositol hexaphosphate;Acide fytique [INN-French];(2,3,4,5,6-pentaphosphonooxycyclohexyl)oxyphosphonic acid;Inositol, hexakis(dihydrogen phosphate), myo-;Inosithexaphosphorsaure [German];Alkalovert;myo-Inositol,hexakis(dihydrogen phosphate);Acidum fyticum [INN-Latin];Myo-Inosistol hexakisphosphate;Inositol hexakis(phosphate);Hexakis(dihydrogen phosphate) myo-inositol (9CI);Inositol hexaphosphate;myo-Inositol hexakis(phosphate);
EINECS: 201-506-6
Density: 2.42 g/cm3
Melting Point: <25℃
Boiling Point: 1190.666 °C at 760 mmHg
Flash Point: 673.891 °C
Solubility: miscible with water
Appearance: colourless to pale yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
Transport Information:
PSA: 459.42000
LogP: -3.13260
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Chemistry

Phytic acid  is the principal storage form of phosphorus in many plant tissues, especially bran and seeds.It has some synonyms like 1,2,3,4,5,6-Cyclohexanehexolphosphoricaicd;alkovert;Inositol Hexaphosphate; Inositol-hexaphosphoric acid;myo-Inositol, hexakis(dihydrogen phosphate); myo-Inositol hexakisphosphate; Myo-inositol hexaphosphate,and so on.

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Phytic acid is (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate. With the CAS registry number 83-86-3, it is also named as Inosithexaphosphorsaure. The product's categories are Organics; Analytical Chemistry; Ligands for Pharmaceutical Research; Radiopharmaceutical Chemistry (Chelating Reagents); Nutritional Supplements; Dextrins, Sugar & Carbohydrates; Vitamin Ingredients. It is colourless to pale yellow liquid which is soluble in water, ethanol and acetone, almost insoluble in ether, benzene and chloroform. This chemical is the principal storage form of phosphorus in many plant tissues, especially bran and seeds. In addition, Phytic acid should be stored in the cool and dry place. 

The other characteristics of this product can be summarized as: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 24; (7)#H bond donors: 12; (8)#Freely Rotating Bonds: 12 ; (9)Index of Refraction: 1.629; (10)Molar Refractivity: 96.964 cm3; (11)Molar Volume: 272.713 cm3; (12)Polarizability: 38.44×10-24 cm3; (13)Surface Tension: 168.631 dyne/cm; (14)Enthalpy of Vaporization: 190.886 kJ/mol; (15)Vapour Pressure: 0 mmHg at 25°C; (16)Rotatable Bond Count: 12; (17)Exact Mass: 659.861371; (18)MonoIsotopic Mass: 659.861371; (19)Topological Polar Surface Area: 401; (20)Heavy Atom Count: 36; (21)Complexity: 818.

Preparation of Phytic acid: It widely exists in nature, but almost does not exist as a separate free state. It usually exists as complex salt with calcium, magnesium or potassium and clathrate state of protein which are widespread in plants. So Phytic acid can be obtained by rice bran or cotton seed cake soaked.

Uses of Phytic acid: It can be used as chelating agent, antioxidant, water softener, metal antirusting agent, electroplating brightener and feed additives and so on that are widely used in food, cosmetic, pharmaceutical, chemical, antiseptic and other industries. It is widely found in plant seeds, so it is a natural nutrition. Additionally, Phytic acid is used for antioxidant in fruit and vegetable products, fruit and vegetable juice beverages, edible oils and meat products.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
2. InChI:InChI=1/C6H18O24P6/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)/t1-,2-,3-,4+,5-,6-

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 500mg/kg (500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Toxicology. Vol. 22, Pg. 279, 1982.
rabbit LDLo intravenous 45mg/kg (45mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.