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Molecule
Tributyl Borate
CAS: 688-74-4 · C12H27BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 688-74-4
- Molecular Formula
- C12H27BO3
- Molecular Mass
- 230.16 g/mol
Identifiers
CAS Registry Number
688-74-4
SMILES
CCCCOB(OCCCC)OCCCC
InChI Key
LGQXXHMEBUOXRP-UHFFFAOYSA-N
InChI
InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Names and Synonyms
- Tributyl Borate Common Name
- Boric acid (H3BO3), tributyl ester Synonym
- Butyl borate Synonym
- Butyl borate, B(OBu)3 Synonym
- Borester 2 Synonym
- n-Butyl borate Synonym
- Tributoxyborane Synonym
- Tri-n-butoxyborane Synonym
- Tributyl borate Synonym
- Tri-n-butyl borate Synonym
- Tributoxyboron Synonym
- Tris(butoxy)borane Synonym
- Boron tributoxide Synonym
- Tributyl orthoborate Synonym
- Boron tri-n-butoxide Synonym
- Boron tris(butoxide) Synonym
- NSC 779 Synonym
- B(OC4H9)3 Synonym
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 | |
| 230.157 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8567 g/cm3 @ 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 |
| 3.4214 | RDKit | |
| Molar Refractivity | 68.33400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.155 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 230.16 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
