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Molecule
Triisopropanolamine Borate
CAS: 101-00-8 · C9H18BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-00-8
- Molecular Formula
- C9H18BNO3
- Molecular Mass
- 199.06 g/mol
Identifiers
CAS Registry Number
101-00-8
SMILES
CC1CN2CC(C)OB(O1)OC(C)C2
InChI Key
IWKGJTDSJPLUCE-UHFFFAOYSA-N
InChI
InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3
Names and Synonyms
- Triisopropanolamine Borate Common Name
- 2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecane, 3,7,10-trimethyl- Synonym
- 2-Propanol, 1,1′,1′′-nitrilotri-, cyclic ester with boric acid (H3BO3) (1:1) Synonym
- 2-Propanol, 1,1′,1′′-nitrilotri-, cyclic borate Synonym
- 2-Propanol, 1,1′,1′′-nitrilotri-, borate Synonym
- 3,7,10-Trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane Synonym
- Borester 21 Synonym
- Triisopropanolamine cyclic borate Synonym
- Triisopropanolamine borate Synonym
- NSC 15099 Synonym
- 3,7,10-Trimethyl-4,6,11-trioxa-1-aza-5-borabicyclo[3.3.3]undecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.06 g/mol | CAS Common Chemistry |
| 199.05899999999997 g/mol | RDKit | |
| 199.137973836 g/mol | RDKit | |
| 199.059 g/mol | RDKit | |
| Canonical SMILES | O1B2OC(C)CN(CC1C)CC(O2)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWKGJTDSJPLUCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-156 °C | CAS Common Chemistry |
| Name | Triisopropanolamine borate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.930000000000003 Ų | RDKit |
| 30.93 Ų | RDKit | |
| 30.7 Ų | chempirical lib | |
| LogP | 0.5158 | RDKit |
| Molar Refractivity | 53.83500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 199.057 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 199.06 g/mol. Edit any field — others recompute live.
