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Tributyl Phosphite
CAS: 102-85-2 | C12H27O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-85-2
Molecular Formula:
C12H27O3P
Molecular Mass:
250.32 g/mol
Names and Synonyms:
Tributyl Phosphite
Phosphorous acid, tributyl ester
1-Butanol, 1,1′,1′′-phosphinidynetri-
Butyl phosphite, (BuO)3P
Tributyl phosphite
Tributoxyphosphine
Tri-n-butyl phosphite
JP 304
Phosphorus tributoxide (P(OBu)3)
NSC 2675
Identifiers:
SMILES:
CCCCOP(OCCCC)OCCCC
InChI:
InChI=1S/C12H27O3P/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3
Key Properties
Boiling Point
122-123 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.93 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 | 250.32 g/mol | CAS Common Chemistry |
| 250.3189999999999 g/mol | RDKit | |
| 250.169781354 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.92530 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122-123 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 69.50000000000006 | RDKit |
