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Molecule
1,2,3-Propanetriol, 1,3-Dipropanoate
CAS: 18373-31-4 · C9H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18373-31-4
- Molecular Formula
- C9H16O5
- Molecular Mass
- 204.22 g/mol
Identifiers
CAS Registry Number
18373-31-4
SMILES
CCC(=O)OCC(O)COC(=O)CC
InChI Key
BQNHSMJWMBBIEQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O5/c1-3-8(11)13-5-7(10)6-14-9(12)4-2/h7,10H,3-6H2,1-2H3
Names and Synonyms
- 1,2,3-Propanetriol, 1,3-Dipropanoate Systematic Name
- 1,3-Dipropionin Synonym
- 1,2,3-Propanetriol, 1,3-dipropanoate Synonym
- Propionin, 1,3-di- Synonym
- 1,3-Dipropanoylglycerol Synonym
- 1,3-Dipropanoylglycerin Synonym
- Glycerol 1,3-dipropionate Synonym
- 1,3-Bis-propionyloxy-propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.22199999999995 g/mol | RDKit | |
| 204.222 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(O)COC(=O)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O5/c1-3-8(11)13-5-7(10)6-14-9(12)4-2/h7,10H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQNHSMJWMBBIEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3-Propanetriol, 1,3-dipropanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| 72.83 Ų | RDKit | |
| LogP | 0.25370000000000004 | RDKit |
| 0.2537 | RDKit | |
| Molar Refractivity | 48.506800000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 204.099773612 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 = 204.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O5.
