Back to Search
Molecule
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
Identifiers
CAS Registry Number
513-08-6
SMILES
CCCOP(=O)(OCCC)OCCC
InChI Key
RXPQRKFMDQNODS-UHFFFAOYSA-N
InChI
InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3
Names and Synonyms
- Tripropyl Phosphate Common Name
- Phosphoric acid, tripropyl ester Synonym
- Propyl phosphate ((PrO)3PO) Synonym
- Tripropyl phosphate Synonym
- Tri-n-propyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.24 g/mol | CAS Common Chemistry |
| 224.23699999999994 g/mol | RDKit | |
| 224.237 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9884 g/cm3 @ 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 |
| 44.76 Ų | RDKit | |
| LogP | 3.3743000000000025 | RDKit |
| 3.3743 | RDKit | |
| Molar Refractivity | 56.33550000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 224.117745782 g/mol | RDKit |
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
Convert
Quick conversion
MW = 224.24 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
