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Molecule
Dibutyl Phosphate
CAS: 107-66-4 · C8H19O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-66-4
- Molecular Formula
- C8H19O4P
- Molecular Mass
- 210.21 g/mol
Identifiers
CAS Registry Number
107-66-4
SMILES
CCCCOP(=O)(O)OCCCC
InChI Key
JYFHYPJRHGVZDY-UHFFFAOYSA-N
InChI
InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)
Names and Synonyms
- Dibutyl Phosphate Common Name
- Phosphoric acid, dibutyl ester Synonym
- Butyl phosphate, (BuO)2(HO)PO Synonym
- Dibutyl phosphate Synonym
- Dibutyl hydrogen phosphate Synonym
- Di-n-Butyl phosphate Synonym
- Dibutyl acid phosphate Synonym
- DP 4 (coupling agent) Synonym
- HDBP Synonym
- DP 4 Synonym
- NSC 203039 Synonym
- NSC 22313 Synonym
- DBP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.21 g/mol | CAS Common Chemistry |
| 210.20999999999995 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(OCCCC)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JYFHYPJRHGVZDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13 °C | CAS Common Chemistry |
| Name | Dibutyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.720200000000001 | RDKit |
| 2.7202 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 51.54530000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 210.102095718 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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Quick conversion
MW = 210.21 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
