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Tripropyl Phosphate
CAS: 513-08-6 | C9H21O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-08-6
Molecular Formula:
C9H21O4P
Molecular Mass:
224.24 g/mol
Names and Synonyms:
Tripropyl Phosphate
Phosphoric acid, tripropyl ester
Propyl phosphate ((PrO)3PO)
Tripropyl phosphate
Tri-n-propyl phosphate
Identifiers:
SMILES:
CCCOP(=O)(OCCC)OCCC
InChI:
InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3
Key Properties
Boiling Point
252 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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 | 224.24 g/mol | CAS Common Chemistry |
| 224.23699999999994 g/mol | RDKit | |
| 224.117745782 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9884 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCCC)(OCCC)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RXPQRKFMDQNODS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tripropyl 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 |
| LogP | 3.3743000000000025 | RDKit |
| Molar Refractivity | 56.33550000000005 | RDKit |
