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Molecule
Phytic Acid
CAS: 83-86-3 · C6H18O24P6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-86-3
- Molecular Formula
- C6H18O24P6
- Molecular Mass
- 660.03 g/mol
Identifiers
CAS Registry Number
83-86-3
SMILES
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChI Key
IMQLKJBTEOYOSI-GPIVLXJGNA-N
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-
Names and Synonyms
- Phytic Acid Synonym
- myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate) Synonym
- Inositol, hexakis(dihydrogen phosphate), myo- Synonym
- myo-Inositol, hexakis(dihydrogen phosphate) Synonym
- Fytic acid Synonym
- Phytic acid Synonym
- myo-Inositol hexaphosphate Synonym
- Inositol hexakis(phosphate) Synonym
- Inositol hexaphosphate Synonym
- Alkalovert Synonym
- myo-Inositol hexakis(phosphate) Synonym
- IP6 Synonym
- meso-Inositol hexaphosphate Synonym
- Inositol 1,2,3,4,5,6-hexakisphosphate Synonym
- Phyliance Synonym
- InsP6 Synonym
- Exfoderm Forte Synonym
- Exfoderm Synonym
- WHL Synonym
- WHL (depressant) Synonym
- RP 3000 Synonym
- RP 3000 (rust inhibitor) Synonym
- Dermofeel PA 3 Synonym
- IP 6J Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 660.03 g/mol | CAS Common Chemistry |
| 660.0300000000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phytic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | CAS Common Chemistry |
| 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- | CAS Common Chemistry |
| InChI Key | InChIKey=IMQLKJBTEOYOSI-GPIVLXJGNA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Phytic acid | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 400.56000000000006 Ų | RDKit |
| 400.56 Ų | RDKit | |
| LogP | -3.132600000000001 | RDKit |
| -3.1326 | RDKit | |
| Molar Refractivity | 101.50259999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 659.8613712360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 660.03 g/mol. Edit any field — others recompute live.
