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Molecule
Tributyl Phosphite
CAS: 102-85-2 · C12H27O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-85-2
- Molecular Formula
- C12H27O3P
- Molecular Mass
- 250.32 g/mol
Identifiers
CAS Registry Number
102-85-2
SMILES
CCCCOP(OCCCC)OCCCC
InChI Key
XTTGYFREQJCEML-UHFFFAOYSA-N
InChI
InChI=1S/C12H27O3P/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3
Names and Synonyms
- Tributyl Phosphite Common Name
- Phosphorous acid, tributyl ester Synonym
- 1-Butanol, 1,1′,1′′-phosphinidynetri- Synonym
- Butyl phosphite, (BuO)3P Synonym
- Tributyl phosphite Synonym
- Tributoxyphosphine Synonym
- Tri-n-butyl phosphite Synonym
- JP 304 Synonym
- Phosphorus tributoxide (P(OBu)3) Synonym
- NSC 2675 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.32 g/mol | CAS Common Chemistry |
| 250.3189999999999 g/mol | RDKit | |
| 250.319 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.92530 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(P(OCCCC)OCCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27O3P/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTTGYFREQJCEML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tributyl phosphite | 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 | 4.663400000000004 | RDKit |
| 4.6634 | RDKit | |
| 4.48 | chempirical lib | |
| Molar Refractivity | 69.50000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 250.169781354 g/mol | RDKit |
| Boiling Point | 122-123 °C @ 12 Torr | CAS Common Chemistry |
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 = 250.32 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27O3P.
