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Molecule
Triallyl Phosphate
CAS: 1623-19-4 · C9H15O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1623-19-4
- Molecular Formula
- C9H15O4P
- Molecular Mass
- 218.19 g/mol
Identifiers
CAS Registry Number
1623-19-4
SMILES
C=CCOP(=O)(OCC=C)OCC=C
InChI Key
XHGIFBQQEGRTPB-UHFFFAOYSA-N
InChI
InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2
Names and Synonyms
- Triallyl Phosphate Synonym
- Phosphoric acid, tri-2-propen-1-yl ester Synonym
- Phosphoric acid, triallyl ester Synonym
- Phosphoric acid, tri-2-propenyl ester Synonym
- Triallyl phosphate Synonym
- Triallyl orthophosphate Synonym
- NSC 30703 Synonym
- Trially phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.19 g/mol | CAS Common Chemistry |
| 218.18899999999994 g/mol | RDKit | |
| 218.189 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.064 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC=C)(OCC=C)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XHGIFBQQEGRTPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triallyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 2.702300000000001 | RDKit |
| 2.7023 | RDKit | |
| Molar Refractivity | 56.05350000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 218.07079559 g/mol | RDKit |
| Boiling Point | 80 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 218.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
