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Molecule
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
Identifiers
CAS Registry Number
5419-55-6
SMILES
CC(C)OB(OC(C)C)OC(C)C
InChI Key
NHDIQVFFNDKAQU-UHFFFAOYSA-N
InChI
InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3
Names and Synonyms
- Triisopropyl Borate Common Name
- Boric acid (H3BO3), tris(1-methylethyl) ester Synonym
- Boric acid (H3BO3), triisopropyl ester Synonym
- Isopropyl borate Synonym
- Isopropyl borate ((C3H7O)3B) Synonym
- Triisopropyl borate Synonym
- Boron isopropoxide Synonym
- Triisopropoxyboron Synonym
- Boron triisopropoxide Synonym
- Triisopropyl orthoborate Synonym
- Triisopropoxyborane Synonym
- Trisisopropoxyborane Synonym
- Boric acid triisopropyl ester Synonym
- NSC 9779 Synonym
- Tris(1-methylethyl) borate Synonym
- Tris(propan-2-yl)borate Synonym
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 | |
| 188.076 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 |
| 2.2463 | RDKit | |
| Molar Refractivity | 54.417000000000044 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 188.074 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 188.08 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
