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Tributyl Borate
CAS: 688-74-4 | C12H27BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
688-74-4
Molecular Formula:
C12H27BO3
Molecular Mass:
230.16 g/mol
Names and Synonyms:
Tributyl Borate
Boric acid (H3BO3), tributyl ester
Butyl borate
Butyl borate, B(OBu)3
Borester 2
n-Butyl borate
Tributoxyborane
Tri-n-butoxyborane
Tributyl borate
Tri-n-butyl borate
Tributoxyboron
Tris(butoxy)borane
Boron tributoxide
Tributyl orthoborate
Boron tri-n-butoxide
Boron tris(butoxide)
NSC 779
B(OC4H9)3
Identifiers:
SMILES:
CCCCOB(OCCCC)OCCCC
InChI:
InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Key Properties
Boiling Point
230-231 °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 | 230.16 g/mol | CAS Common Chemistry |
| 230.15699999999993 g/mol | RDKit | |
| 230.205325124 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8567 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 230-231 °C | CAS Common Chemistry |
| Canonical SMILES | O(B(OCCCC)OCCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGQXXHMEBUOXRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tributyl borate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.421400000000002 | RDKit |
| Molar Refractivity | 68.33400000000006 | RDKit |
