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Molecule
Tripropionin
CAS: 139-45-7 · C12H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-45-7
- Molecular Formula
- C12H20O6
- Molecular Mass
- 260.29 g/mol
Identifiers
CAS Registry Number
139-45-7
SMILES
CCC(=O)OCC(COC(=O)CC)OC(=O)CC
InChI Key
YZWRNSARCRTXDS-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3
Names and Synonyms
- Tripropionin Common Name
- 1,2,3-Propanetriol, 1,2,3-tripropanoate Synonym
- 1,2,3-Propanetriol, tripropanoate Synonym
- Propionin, tri- Synonym
- Glyceryl tripropionate Synonym
- Glycerol tripropionate Synonym
- Tripropionin Synonym
- Glycerine tripropionate Synonym
- Tripropionylglycerol Synonym
- NSC 36744 Synonym
- Tripropanoin Synonym
- 2,3-Di(propanoyloxy)propyl propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.29 g/mol | CAS Common Chemistry |
| 260.28599999999994 g/mol | RDKit | |
| 260.286 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.100 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 175-176 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CC)COC(=O)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZWRNSARCRTXDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tripropionin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 1.2146 | RDKit |
| Molar Refractivity | 62.67100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 260.12598836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 260.29 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
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