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Tributyrin
CAS: 60-01-5 | C15H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-01-5
Molecular Formula:
C15H26O6
Molecular Mass:
302.37 g/mol
Names and Synonyms:
Tributyrin
Butanoic acid, 1,2,3-propanetriyl ester
Butyrin, tri-
Butyrin
Butyryl triglyceride
Glycerol tributyrate
Glyceryl tributyrate
Tributyrin
Tributyroin
Tri-n-butyrin
Glycerol tributanoate
Tributin
Tributyryl glyceride
Glycerin tributyrate
Glyceroltributyrin
Tributyrylglycerol
Glyceryl tributanoate
NSC 661583
Tributanoin
2,3-Di(butanoyloxy)propyl butanoate
Identifiers:
SMILES:
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChI:
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
Key Properties
Boiling Point
305-310 °C
CAS Common Chemistry
Melting Point
-75 °C
CAS Common Chemistry
Density
1.04 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 | 302.37 g/mol | CAS Common Chemistry |
| 302.367 g/mol | RDKit | |
| 302.172938552 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0350 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributyrin | CAS Common Chemistry |
| Boiling Point | 305-310 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYXTWWCETRIEDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Tributyrin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 2.3849 | RDKit |
| Molar Refractivity | 76.52200000000005 | RDKit |
