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Tris(2-Butoxyethyl) Phosphate
CAS: 78-51-3 | C18H39O7P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-51-3
Molecular Formula:
C18H39O7P
Molecular Mass:
398.48 g/mol
Names and Synonyms:
Tris(2-Butoxyethyl) Phosphate
Ethanol, 2-butoxy-, 1,1′,1′′-phosphate
Ethanol, 2-butoxy-, phosphate (3:1)
Phosphoric acid, tris(2-butoxyethyl) ester
KP 140
TBEP
Tri(2-butoxyethyl) phosphate
Tris(2-butoxyethyl) phosphate
tris-2-Butoxyethyl phosphate
2-Butoxyethanol phosphate
Tris(2-n-butoxyethyl) phosphate
TBXP
Phosflex T-BEP
Hostaphat B 310
NSC 4839
NSC 62228
Kronitex KP 140
Amgard TBEP
FMC-KP 140
Tris(2-butyloxyethyl) phosphate
Hostaphat TBEP
Identifiers:
SMILES:
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI:
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
Key Properties
Boiling Point
215-228 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
-70 °C
CAS Common Chemistry
Density
1.02 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 | 398.48 g/mol | CAS Common Chemistry |
| 398.47700000000026 g/mol | RDKit | |
| 398.243340218 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.020 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 215-228 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTLBZVNBAKMVDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | Tris(2-butoxyethyl) phosphate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.45000000000002 Ų | RDKit |
| LogP | 4.594400000000005 | RDKit |
| Molar Refractivity | 102.64350000000009 | RDKit |
