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Molecule
Maltol Propionate
CAS: 68555-63-5 · C9H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68555-63-5
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
68555-63-5
SMILES
CCC(=O)Oc1c(C)occc1=O
InChI Key
NBKYPRRBTKRGLE-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3
Names and Synonyms
- Maltol Propionate Common Name
- 4H-Pyran-4-one, 2-methyl-3-(1-oxopropoxy)- Synonym
- 2-Methyl-3-(1-oxopropoxy)-4H-pyran-4-one Synonym
- Maltol propionate Synonym
- 2-Methyl-4-oxo-4H-pyran-3-yl propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=C1C=COC(=C1OC(=O)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBKYPRRBTKRGLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Maltol propionate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.51 Ų | RDKit |
| 52.6 Ų | chempirical lib | |
| LogP | 1.26362 | RDKit |
| 1.2636 | RDKit | |
| Molar Refractivity | 45.64100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 182.0579088 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 = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
