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Molecule
Maltol Isobutyrate
CAS: 65416-14-0 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65416-14-0
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
65416-14-0
SMILES
Cc1occc(=O)c1OC(=O)C(C)C
InChI Key
VSBHYRPUJHEOBE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
Names and Synonyms
- Maltol Isobutyrate Synonym
- Propanoic acid, 2-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester Synonym
- Maltol isobutyrate Synonym
- (2-Methyl-4-oxopyran-3-yl) 2-methylpropanoate Synonym
- 2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C1C=COC(=C1OC(=O)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSBHYRPUJHEOBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Maltol isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.50962 | RDKit |
| 1.5096 | RDKit | |
| 1.43 | chempirical lib | |
| Molar Refractivity | 50.188000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 196.073558864 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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
