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Molecule
Tris(2-Butoxyethyl) Phosphate
CAS: 78-51-3 · C18H39O7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-51-3
- Molecular Formula
- C18H39O7P
- Molecular Mass
- 398.48 g/mol
Identifiers
CAS Registry Number
78-51-3
SMILES
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI Key
WTLBZVNBAKMVDP-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(2-Butoxyethyl) Phosphate Common Name
- Ethanol, 2-butoxy-, 1,1′,1′′-phosphate Synonym
- Ethanol, 2-butoxy-, phosphate (3:1) Synonym
- Phosphoric acid, tris(2-butoxyethyl) ester Synonym
- KP 140 Synonym
- TBEP Synonym
- Tri(2-butoxyethyl) phosphate Synonym
- Tris(2-butoxyethyl) phosphate Synonym
- tris-2-Butoxyethyl phosphate Synonym
- 2-Butoxyethanol phosphate Synonym
- Tris(2-n-butoxyethyl) phosphate Synonym
- TBXP Synonym
- Phosflex T-BEP Synonym
- Hostaphat B 310 Synonym
- NSC 4839 Synonym
- NSC 62228 Synonym
- Kronitex KP 140 Synonym
- Amgard TBEP Synonym
- FMC-KP 140 Synonym
- Tris(2-butyloxyethyl) phosphate Synonym
- Hostaphat TBEP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.48 g/mol | CAS Common Chemistry |
| 398.47700000000026 g/mol | RDKit | |
| 398.477 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.020 g/cm3 @ 20 °C | 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 |
| 72.45 Ų | RDKit | |
| LogP | 4.594400000000005 | RDKit |
| 4.5944 | RDKit | |
| Molar Refractivity | 102.64350000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 398.243340218 g/mol | RDKit |
| Boiling Point | 215-228 °C @ 4 Torr | CAS Common Chemistry |
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.
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MW = 398.48 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
