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Tripropyl Borate
CAS: 688-71-1 | C9H21BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
688-71-1
Molecular Formula:
C9H21BO3
Molecular Mass:
188.08 g/mol
Names and Synonyms:
Tripropyl Borate
Boric acid (H3BO3), tripropyl ester
Propyl borate
Tripropyl borate
Tripropoxyborane
Tris(propoxy)borane
Boron propoxide
Tripropyl orthoborate
Propyl orthoborate
Tri-n-propoxyboron
NSC 778
Boron tri-n-propoxide
Tri-n-propyl borate
Identifiers:
SMILES:
CCCOB(OCCC)OCCC
InChI:
InChI=1S/C9H21BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-9H2,1-3H3
Key Properties
Boiling Point
179.5 °C
CAS Common Chemistry
Density
0.86 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 |
| 188.07599999999994 g/mol | RDKit | |
| 188.158374932 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.857 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 179.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(B(OCCC)OCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H21BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTEHWCSSIHAVOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tripropyl borate | 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 | 2.2511 | RDKit |
| Molar Refractivity | 54.48300000000005 | RDKit |
