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Antiblaze 1045
CAS: 42595-45-9 | C15H31O9P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42595-45-9
Molecular Formula:
C15H31O9P3
Molecular Mass:
448.33 g/mol
Names and Synonyms:
Antiblaze 1045
Phosphonic acid, P-methyl-, bis[(5-ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphorinan-5-yl)methyl] ester
Phosphonic acid, methyl-, bis[(5-ethyl-2-methyl-1,3,2-dioxaphosphorinan-5-yl)methyl] ester, P,P′-dioxide
Phosphonic acid, methyl-, bis[(5-ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphorinan-5-yl)methyl] ester
1,3,2-Dioxaphosphorinane, phosphonic acid deriv.
Antiblaze 1045
Amgard P 1045
P 1045
FRC 1
Identifiers:
SMILES:
CCC1(COP(C)(=O)OCC2(CC)COP(C)(=O)OC2)COP(C)(=O)OC1
InChI:
InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.33 g/mol | CAS Common Chemistry |
| 448.32600000000025 g/mol | RDKit | |
| 448.1180924619999 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC1(COP(=O)(OC1)C)CC)(OCC2(COP(=O)(OC2)C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUGSTSBQFHQUJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Antiblaze 1045 | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.59000000000002 Ų | RDKit |
| LogP | 4.374700000000003 | RDKit |
| Molar Refractivity | 101.75150000000006 | RDKit |
