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Triisopropyl Borate
CAS: 5419-55-6 | C9H21BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5419-55-6
Molecular Formula:
C9H21BO3
Molecular Mass:
188.08 g/mol
Names and Synonyms:
Triisopropyl Borate
Boric acid (H3BO3), tris(1-methylethyl) ester
Boric acid (H3BO3), triisopropyl ester
Isopropyl borate
Isopropyl borate ((C3H7O)3B)
Triisopropyl borate
Boron isopropoxide
Triisopropoxyboron
Boron triisopropoxide
Triisopropyl orthoborate
Triisopropoxyborane
Trisisopropoxyborane
Boric acid triisopropyl ester
NSC 9779
Tris(1-methylethyl) borate
Tris(propan-2-yl)borate
Identifiers:
SMILES:
CC(C)OB(OC(C)C)OC(C)C
InChI:
InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Density
0.82 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 | 188.08 g/mol | CAS Common Chemistry |
| 188.07599999999996 g/mol | RDKit | |
| 188.158374932 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.815 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | O(B(OC(C)C)OC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHDIQVFFNDKAQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triisopropyl borate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.2463000000000006 | RDKit |
| Molar Refractivity | 54.417000000000044 | RDKit |
