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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
Names and Synonyms:
Dibutyl Phosphate
Phosphoric acid, dibutyl ester
Butyl phosphate, (BuO)2(HO)PO
Dibutyl phosphate
Dibutyl hydrogen phosphate
Di-n-Butyl phosphate
Dibutyl acid phosphate
DP 4 (coupling agent)
HDBP
DP 4
NSC 203039
NSC 22313
DBP
Identifiers:
SMILES:
CCCCOP(=O)(O)OCCCC
InChI:
InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Melting Point
-13 °C
CAS Common Chemistry
Density
1.06 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 | 210.21 g/mol | CAS Common Chemistry |
| 210.20999999999995 g/mol | RDKit | |
| 210.102095718 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 |
| LogP | 2.720200000000001 | RDKit |
| Molar Refractivity | 51.54530000000004 | RDKit |
