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Molecule
Boric Acid (H3Bo3) Tri-2-Propen-1-Yl Ester
CAS: 1693-71-6 · C9H15BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1693-71-6
- Molecular Formula
- C9H15BO3
- Molecular Mass
- 182.03 g/mol
Identifiers
CAS Registry Number
1693-71-6
SMILES
C=CCOB(OCC=C)OCC=C
InChI Key
RQNVJDSEWRGEQR-UHFFFAOYSA-N
InChI
InChI=1S/C9H15BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2
Names and Synonyms
- Boric Acid (H3Bo3) Tri-2-Propen-1-Yl Ester Common Name
- Boric acid (H3BO3), tri-2-propen-1-yl ester Synonym
- Boric acid (H3BO3), triallyl ester Synonym
- Boric acid (H3BO3), tri-2-propenyl ester Synonym
- Allyl borate Synonym
- Boric acid (H3BO3) tri-2-propen-1-yl ester Synonym
- Allyl borate ((C3H5O)3B) Synonym
- Triallyl borate Synonym
- Triallyloxyborane Synonym
- Tris(allyloxy)borane Synonym
- NSC 65653 Synonym
- Trisallyl borate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.03 g/mol | CAS Common Chemistry |
| 182.02799999999996 g/mol | RDKit | |
| 182.11142474 g/mol | RDKit | |
| 182.028 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.919 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O(B(OCC=C)OCC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RQNVJDSEWRGEQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boric acid (H3BO3) tri-2-propen-1-yl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.5791 | RDKit |
| Molar Refractivity | 54.20100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 182.026 g/mol | chempirical lib |
| Boiling Point | 72 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 182.03 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
