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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
Names and Synonyms:
Triisopropanolamine Borate
2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecane, 3,7,10-trimethyl-
2-Propanol, 1,1′,1′′-nitrilotri-, cyclic ester with boric acid (H3BO3) (1:1)
2-Propanol, 1,1′,1′′-nitrilotri-, cyclic borate
2-Propanol, 1,1′,1′′-nitrilotri-, borate
3,7,10-Trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
Borester 21
Triisopropanolamine cyclic borate
Triisopropanolamine borate
NSC 15099
3,7,10-Trimethyl-4,6,11-trioxa-1-aza-5-borabicyclo[3.3.3]undecane
Identifiers:
SMILES:
CC1CN2CC(C)OB(O1)OC(C)C2
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
Key Properties
Melting Point
153-156 °C
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 | 199.06 g/mol | CAS Common Chemistry |
| 199.05899999999997 g/mol | RDKit | |
| 199.137973836 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 |
| LogP | 0.5158 | RDKit |
| Molar Refractivity | 53.83500000000004 | RDKit |
