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Molecule
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
Identifiers
CAS Registry Number
688-71-1
SMILES
CCCOB(OCCC)OCCC
InChI Key
LTEHWCSSIHAVOQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H21BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-9H2,1-3H3
Names and Synonyms
- Tripropyl Borate Common Name
- Boric acid (H3BO3), tripropyl ester Synonym
- Propyl borate Synonym
- Tripropyl borate Synonym
- Tripropoxyborane Synonym
- Tris(propoxy)borane Synonym
- Boron propoxide Synonym
- Tripropyl orthoborate Synonym
- Propyl orthoborate Synonym
- Tri-n-propoxyboron Synonym
- NSC 778 Synonym
- Boron tri-n-propoxide Synonym
- Tri-n-propyl borate Synonym
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 | |
| 188.076 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 188.074 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 188.08 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
